(8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C19H28O2 — CID 70090110

IUPAC(8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCCC1=CC[C@]1(O)[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28O2/c1-17-10-4-3-5-13(17)8-12-19(21)14-6-7-16(20)18(14,2)11-9-15(17)19/h8,14-15,21H,3-7,9-12H2,1-2H3/t14-,15-,17+,18+,19-/m1/s1
InChIKeyZUJJFYNOVDPSAY-VKSUQKOCSA-N
MW288.43 g/mol
LogP4.02
Rot. Bonds

About (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 70090110) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID70090110
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCCC1=CC[C@]1(O)[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28O2/c1-17-10-4-3-5-13(17)8-12-19(21)14-6-7-16(20)18(14,2)11-9-15(17)19/h8,14-15,21H,3-7,9-12H2,1-2H3/t14-,15-,17+,18+,19-/m1/s1
InChIKeyZUJJFYNOVDPSAY-VKSUQKOCSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 147565216
(4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one
CID 102506104
(8R,9S,10R,13R,14S)-13-(2-fluoroethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68867270
8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene
CID 143187513
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one
CID 163818160
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254
8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 11194541

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 70090110) is (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCCCC1=CC[C@]1(O)[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ZUJJFYNOVDPSAY-VKSUQKOCSA-N. The full InChI is InChI=1S/C19H28O2/c1-17-10-4-3-5-13(17)8-12-19(21)14-6-7-16(20)18(14,2)11-9-15(17)19/h8,14-15,21H,3-7,9-12H2,1-2H3/t14-,15-,17+,18+,19-/m1/s1.
What are the key properties of (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 288.43 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 70090110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).