(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methyl-3-oxohept-5-en-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 102239710
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CC=CCC=O)C[C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methyl-3-oxohept-5-en-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C3=C(CCC2C1)C1CCCC1CC3 |
| Inchi Key | PUCBHXZDWTYXPB-XYIAKJIBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | canscoradione |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=O, CC=C(C)C |
| Compound Name | (5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methyl-3-oxohept-5-en-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,25H,10-18H2,1-8H3/t20?,21-,25-,28+,29-,30+/m0/s1 |
| Smiles | CC([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)CC=C(C)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 Canscora Alata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361150