(3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID: 10503282
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| Compound Synonyms | CHEMBL482249, InChI=1/C30H48O2/c1-18(2)19(3)9-10-20(4)22-13-16-29(7)24-12-11-23-21(5)25(31)14-15-28(23,6)27(24)26(32)17-30(22,29)8/h18,20-23,25,31H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,23+,25+,28+,29+,30-/m1/s1 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYPNVUPDQUKQBQ-HUSKFFIESA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.38 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.546 |
| Compound Name | (3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one |
| 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 | -7.358014400000001 |
| Inchi | InChI=1S/C30H48O2/c1-18(2)19(3)9-10-20(4)22-13-16-29(7)24-12-11-23-21(5)25(31)14-15-28(23,6)27(24)26(32)17-30(22,29)8/h18,20-23,25,31H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,23+,25+,28+,29+,30-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)C(=O)C[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Chamaesyce (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all