7-Oxo-10alpha-cucurbitadienol
PubChem CID: 10321056
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 7-Oxo-10alpha-cucurbitadienol, 7-oxo-10aalpha-cucurbita-5,24-dien-3beta-ol, (1S,4S,9beta)-1-Hydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-7-one, 155914-81-1, CHEBI:66838, DTXSID601172107, Q27135472, 19-Norlanosta-5,24-dien-7-one, 3-hydroxy-9-methyl-, (3I(2),9I(2),10I+/-)-, (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.1 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPHOBDITIAIXKJ-MVAYMFADSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.667 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.662 |
| Compound Name | 7-Oxo-10alpha-cucurbitadienol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.442914400000002 |
| Inchi | InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-14-15-30(8)26-24(31)18-23-22(12-13-25(32)27(23,4)5)28(26,6)16-17-29(21,30)7/h10,18,20-22,25-26,32H,9,11-17H2,1-8H3/t20-,21-,22-,25+,26-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients