(1R,3aR,5aR,5bS,7aS,9S,11aS,11bS,13aR,13bR)-9,11b-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7,7a,9,10,11,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-6-one
PubChem CID: 14563734
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCC3C4CCCC4CCC3C12 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@][C@@][C@]6C)CC%10)))C)C=O)C[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))O))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CCC3C4CCCC4CCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aR,5aR,5bS,7aS,9S,11aS,11bS,13aR,13bR)-9,11b-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7,7a,9,10,11,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2C2CCC3C4CCCC4CCC3C12 |
| Inchi Key | VMJFDUVUDYSBOF-RENJGVPESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | querspicatin b |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CO |
| Compound Name | (1R,3aR,5aR,5bS,7aS,9S,11aS,11bS,13aR,13bR)-9,11b-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7,7a,9,10,11,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-6-one |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O3/c1-18(2)19-9-12-26(5)15-16-27(6)20(24(19)26)10-14-30(33)28(7)13-11-22(31)25(3,4)21(28)17-23(32)29(27,30)8/h19-22,24,31,33H,1,9-17H2,2-8H3/t19-,20+,21-,22-,24+,26+,27+,28-,29-,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@]4([C@]5(CC[C@@H](C([C@@H]5CC(=O)[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lithocarpus Elegans (Plant) Rel Props:Reference:ISBN:9788172362461