(8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 5316550
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids, Fusidane triterpenoids |
| Deep Smiles | O[C@H][C@@H]CO)C)C))O))C[C@H]C=CCC[C@@H][C@][C@]6CC9))C))C)CCC[C@]6C)CCC=O)C6C)C)))))))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC=C4CCC23)C1 |
| Inchi Key | CXFVPKAJKNKSNF-XDPQAFMSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 11-deoxyalisol c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=O, CO |
| Compound Name | (8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O4/c1-18(17-21(31)25(33)27(4,5)34)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31,33-34H,9-17H2,1-8H3/t18-,21+,22?,23+,25+,28+,29+,30+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H](C(C)(C)O)O)O)C1=C2CC[C@H]3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Plantago (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17265310