10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 440
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| Compound Synonyms | 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, delta-4-Cholesten-3-one, NCIOpen2_008122, CERAPP_28175, SCHEMBL1688732, DTXSID50862271, CHEBI:180953, NYOXRYYXRWJDKP-UHFFFAOYSA-N, NSC63000, BBL028484, NSC134926, STL372847, AKOS025116968, 17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, VS-08793, DB-072756, 17-(1,5-DI-ME-HEXYL)-10,13-DI-ME-TETRADECAHYDRO-CYCLOPENTA(A)PHENANTHREN-3-ONE, 17-(1,5-DIMETHYL-HEXYL)-DIMETHYL-TETRADECAHYDRO-CYCLOPENTA(A)PHENANTHREN-3-ONE, 9A,11A-DIMETHYL-1-(6-METHYLHEPTAN-2-YL)-1H,2H,3H,3AH,3BH,4H,5H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-ONE |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.4 |
| Molecular Formula | C27H44O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYOXRYYXRWJDKP-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -6.864 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.338 |
| Compound Name | 10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 384.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.167917600000001 |
| Inchi | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3 |
| Smiles | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients