28-Deacetylbelamcandal
PubChem CID: 6440311
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| Compound Synonyms | 28-Deacetylbelamcandal, 138521-96-7, CCRIS 8443, (2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal, Propanal, 2-((1R,2S,5S,6R,10S)-1,10-dihydroxy-2-((1E,3E)-1-(hydroxymethyl)-9-methyl-5-methylene-1,3,8-decatrienyl)-6-(3-hydroxypropyl)-10-methylspiro(4.5)dec-7-ylidene)-, (2Z)-, (2Z)-2-((3S,4R,5S,6R,10S)-4,10-dihydroxy-3-((2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro(4.5)decan-7-ylidene)propanal |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2(CCCC2)C1 |
| Deep Smiles | OCCC[C@@H]/C=CC=O))/C))/CC[C@][C@@]6CC[C@H][C@H]5O))/C=CC=CC=C)CCC=CC)C)))))))))/CO)))))))C)O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2(CCCC2)C1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | C=C1CCCC2(CCCC2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVFORSWJIMCHND-ADWNQYOQSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.213 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.009 |
| Synonyms | 28-deacetyl-belamcandal, 28-deacetylbelamcandal |
| Esol Class | Poorly soluble |
| Functional Groups | C/C(C)=C(C)C=O, C=C(C)/C=C/C=C(/C)C, CC=C(C)C, CO |
| Compound Name | 28-Deacetylbelamcandal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.808996600000002 |
| Inchi | InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28+,29-,30-/m0/s1 |
| Smiles | CC(=CCCC(=C)/C=C/C=C(/CO)\[C@@H]1CC[C@@]2([C@@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
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