Seocalcitol
PubChem CID: 5288149
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Seocalcitol, 134404-52-7, EB-1089, EB 1089, Seocalcitol [INN:BAN], CB-1089, (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol, EB1089, Q0OZ0D9223, SEOCALCITOL [MI], SEOCALCITOL [INN], SEOCALCITOL [MART.], SEOCALCITOL [WHO-DD], DTXSID601025740, 1(S),3(R)-Dihydroxy-20(R)-(5'-ethyl-5'-hydroxyhepta-1'(E),3'(E)-dien-1'-yl)-9,10-secopregna-5(Z),7(E),10(19)-triene, SEOCALCITOL (MART.), (5Z,7E,22E,24E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestapentaene-1,3,25-triol, 1,3-Cyclohexanediol, 5-((2E)-((1R,3aS,7aR)-1-((1R,2E,4E)-6-ethyl-6-hydroxy-1-methyl-2,4-octadienyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1R,3S,5Z)-, (22E,24E)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,24a-tetradehydro-24a-homovitamin D3 / (22E,24E)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,24a-tetradehydro-24a-homocholecalciferol, 1,3-Cyclohexanediol, 5-((1-(6-ethyl-6-hydroxy-1-methyl-2,4-octadienyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1R-(1alpha(1R*,2E,4E),3abeta,4E(1R*,3S*,5Z),7aalpha))-, seocalcitolum, UNII-Q0OZ0D9223, Seocalcitol, , (1R,3S,5Z)-5-((2E)-2-((1R,3aS,7aR)-1-((2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene)-4-methylidenecyclohexane-1,3-diol, GTPL2777, CHEMBL1908376, SCHEMBL12028975, LVLLALCJVJNGQQ-SEODYNFXSA-N, DTXCID501510003, LMST03020449, MFCD00871599, AKOS024457918, CS-0398, DB04258, HY-32341, MS-28286, EB1089, >=98% (HPLC), BRD-K28456624-001-01-1, Q27088781, (1R,3S,5Z)-5-((2E)-((1R,3aS,7aR)-1-((1R,2E,4E)-6-Ethyl-6-hydroxy-1-methyl-2,4-octadienyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-1,3-cyclohexanediol, (1R,3S,5Z)-5-[(2E)-2-[(1R,3AS,7AR)-1-[(1R,2E,4E)-6-ETHYL-6-HYDROXY-1-METHYL-2,4-OCTADIEN-1-YL]-OCTAHYDRO-7a-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLENE-1,3-CYCLOHEXANEDIOL, (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4E)-6-ethyl-6-hydroxy-1-methylocta-2,4-dien-1-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name), (1R-(1alpha(1R*,2E,4E),3abeta,4E(1R*,3S*,5Z),7aalpha))-5-((1-(6-Ethyl-6-hydroxy-1-methyl-2,4-octadienyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-1,3-cyclohexanediol, (5Z,7E,22E,24E)-24a,26a,27a-Trihomo-9,10-secocholesta-5,7,10(19),22,24-pentaene-1alpha,3beta,25-triol, 110-826-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1CCC1CCCC2CCCC21 |
| Np Classifier Class | Vitamin D3 and derivatives |
| Deep Smiles | CCC/C=C/C=C/[C@H][C@H]CC[C@@H][C@]5C)CCC/C/6=CC=CC[C@@H]O)C[C@@H]C6=C))O)))))))))))))))))C))))))CC))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1CCCCC1CCC1CCCC2CCCC21 |
| Classyfire Subclass | Vitamin d and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | C=C1CCCCC1=CC=C1CCCC2CCCC12 |
| Inchi Key | LVLLALCJVJNGQQ-SEODYNFXSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2,6-dimethyl-octa-1,7-diene-3,6-diol, 2,6-dimethyl-octa-3,7-diene-2,6-diol, 3,7-dimethyl-octa-1,7-dien-3,6-diol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C=C/C, C=C(C)/C(C)=CC=C(/C)C, CO |
| Compound Name | Seocalcitol |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1 |
| Smiles | CCC(CC)(/C=C/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279