Isomultiflorenol
PubChem CID: 11876210
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| Compound Synonyms | isomultiflorenol, (3beta,13alpha,14beta)-13-Methyl-26-norolean-8-en-3-ol, 24462-48-4, 26-Norolean-8-en-3-ol, 13-methyl-, (3beta,13alpha,14beta)-, 13-Methyl-26-norolean-8-en-3-ol (3beta,13alpha,14beta)-, (3S,4aR,6bS,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-ol, CHEBI:62262, DTXSID30179218, Q27131727 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Multiflorane triterpenoids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6C)C))CCC=C6CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 8.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCSMMGJCXCBSKD-XCHVDQMNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.83 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.789 |
| Synonyms | isomultiflorenol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | Isomultiflorenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.067519800000001 |
| Inchi | InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C4=C(CC[C@]3([C@@H]1CC(CC2)(C)C)C)[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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FOUND_INto/from Trichosanthes Dioica (Plant) Rel Props:Reference:ISBN:9788172363093 - 8. Outgoing r'ship
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