(E)-3-phenyl-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl]prop-2-en-1-one
PubChem CID: 101694474
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CC2C3CCCCC3CCC2C2CCCC12 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]C=O)/C=C/cccccc6)))))))))[C@][C@]6O)CC[C@@]5O)[C@@H]O)C))))))C)))))O)))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CC2C3CCCCC3CCC2C2CCCC12 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (E)-3-phenyl-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl]prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)C1CC2C3CCCCC3CCC2C2CCCC12 |
| Inchi Key | QVZCCVNQRNHWFQ-QVZAOLLMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | marstenacigenin a |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C(C)=O |
| Compound Name | (E)-3-phenyl-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl]prop-2-en-1-one |
| Exact Mass | 498.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 498.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O6/c1-19(31)28(34)15-16-30(36)27(28,3)23(24(33)10-9-20-7-5-4-6-8-20)18-25-26(2)13-12-22(32)17-21(26)11-14-29(25,30)35/h4-10,19,21-23,25,31-32,34-36H,11-18H2,1-3H3/b10-9+/t19-,21-,22-,23-,25+,26-,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C(=O)/C=C/C5=CC=CC=C5)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Reference:ISBN:9788171360536