(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID: 6710658
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| Compound Synonyms | (13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one, SR-05000001623, Spectrum_001056, Spectrum2_001034, Spectrum3_000424, Spectrum4_000543, Spectrum5_000678, BSPBio_002008, KBioGR_001205, KBioSS_001536, SPECTRUM1500286, SPBio_001247, SCHEMBL2610026, CHEBI:91668, KBio2_001536, KBio2_004104, KBio2_006672, KBio3_001228, HMS1920M14, HMS2091D15, HMS3371K18, Pharmakon1600-01500286, CCG-40187, MFCD09025556, NSC757025, AKOS004119914, NSC-757025, NCGC00018176-02, NCGC00018176-03, NCGC00018176-04, NCGC00094675-01, NCGC00094675-02, AS-13033, SBI-0206691.P002, EN300-34058, AB01562930_01, A829422, SR-05000001623-1, SR-05000001623-2, BRD-A37959677-001-02-9, BRD-A37959677-001-03-7, BRD-A37959677-001-04-5, Q27163490, (13S)-13-methyl-3-oxidanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one, (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P10636 |
| Iupac Name | (13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| Prediction Hob | 0.0 |
| Target Id | NPT51 |
| Xlogp | 3.1 |
| Molecular Formula | C18H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNXHEGUUPJUMQT-GUZDXLFXSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.299 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.209 |
| Compound Name | (13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7102063999999997 |
| Inchi | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14?,15?,16?,18-/m0/s1 |
| Smiles | C[C@]12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all