5-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(2-hydroxypropan-2-yl)cyclopent-2-en-1-one
PubChem CID: 5316240
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(2-hydroxypropan-2-yl)cyclopent-2-en-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Is Pains | False |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXOVXUJLRGZMTR-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 5-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(2-hydroxypropan-2-yl)cyclopent-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.233108200000002 |
| Inchi | InChI=1S/C30H48O3/c1-26(2)22-13-17-30(7)23(28(22,5)15-14-24(26)31)11-10-20-18(12-16-29(20,30)6)19-8-9-21(25(19)32)27(3,4)33/h9,18-20,22-24,31,33H,8,10-17H2,1-7H3 |
| Smiles | CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5CC=C(C5=O)C(C)(C)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients