(10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C23H32O3 — CID 159420741

IUPAC(10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCC(=O)[C@@]1(O)CCC2C3C(=CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1CC3C
InChIInChI=1S/C23H32O3/c1-5-19(25)23(26)11-8-18-20-14(2)12-15-13-16(24)6-9-21(15,3)17(20)7-10-22(18,23)4/h7,13-14,18,20,26H,5-6,8-12H2,1-4H3/t14?,18?,20?,21-,22-,23-/m0/s1
InChIKeyLRRCGYWMXSYYMT-IEPCVHNWSA-N
MW356.51 g/mol
LogP4.39
Rot. Bonds2

About (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 159420741) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID159420741
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCC(=O)[C@@]1(O)CCC2C3C(=CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1CC3C
InChIInChI=1S/C23H32O3/c1-5-19(25)23(26)11-8-18-20-14(2)12-15-13-16(24)6-9-21(15,3)17(20)7-10-22(18,23)4/h7,13-14,18,20,26H,5-6,8-12H2,1-4H3/t14?,18?,20?,21-,22-,23-/m0/s1
InChIKeyLRRCGYWMXSYYMT-IEPCVHNWSA-N
XLogP4.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

7,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779739
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-6,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88820634
3-[(7R,8R,10S,13S,14S,17S)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 69266336
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89458780
deuterium monohydride;(7R,10R,13S)-7,10,11,13-tetramethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;(7R,10S,13S)-7,10,13-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 159234244
methyl (8R,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 129317533
methyl (7R,8R,10S,13R,14R,17S)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 124897993
methyl (7R,8S,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 40544147
(10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 142945961

Frequently Asked Questions

What is the IUPAC name of (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 159420741) is (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is CCC(=O)[C@@]1(O)CCC2C3C(=CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1CC3C.
What is the InChIKey of (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LRRCGYWMXSYYMT-IEPCVHNWSA-N. The full InChI is InChI=1S/C23H32O3/c1-5-19(25)23(26)11-8-18-20-14(2)12-15-13-16(24)6-9-21(15,3)17(20)7-10-22(18,23)4/h7,13-14,18,20,26H,5-6,8-12H2,1-4H3/t14?,18?,20?,21-,22-,23-/m0/s1.
What are the key properties of (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 356.51 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 159420741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).