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

C23H32O7 — CID 91432081

IUPAC(3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one
SMILESC#C[C@]1(O)C(O)C(=O)C2C3C(O)C=C4C[C@@H](OOCOC)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H32O7/c1-5-23(27)20(26)19(25)18-17-15(7-9-22(18,23)3)21(2)8-6-14(30-29-12-28-4)10-13(21)11-16(17)24/h1,11,14-18,20,24,26-27H,6-10,12H2,2-4H3/t14-,15?,16?,17?,18?,20?,21-,22-,23-/m0/s1
InChIKeyBLTWMNHXBCGRLL-SNXODIBUSA-N
MW420.50 g/mol
LogP1.35
Rot. Bonds4

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

(3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one (PubChem CID 91432081) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is (3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one.

Molecular Properties

Compound Name(3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one
PubChem CID91432081
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name(3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one
SMILESC#C[C@]1(O)C(O)C(=O)C2C3C(O)C=C4C[C@@H](OOCOC)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H32O7/c1-5-23(27)20(26)19(25)18-17-15(7-9-22(18,23)3)21(2)8-6-14(30-29-12-28-4)10-13(21)11-16(17)24/h1,11,14-18,20,24,26-27H,6-10,12H2,2-4H3/t14-,15?,16?,17?,18?,20?,21-,22-,23-/m0/s1
InChIKeyBLTWMNHXBCGRLL-SNXODIBUSA-N
XLogP1.35
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 161483360
(3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol
CID 59742836
(3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one
CID 67987309
(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-ol
CID 59475285
(3S,7R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-ol
CID 10872159
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 10270782
[(3S,7S,8R,9S,10R,13S,14S,16R)-16-acetyloxy-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45092585
[(2S,3R,7R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-2,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752409
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696

Frequently Asked Questions

What is the IUPAC name of (3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one?
The IUPAC name of (3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one (CID 91432081) is (3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one.
What is the SMILES notation for (3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one?
The canonical SMILES for (3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one is C#C[C@]1(O)C(O)C(=O)C2C3C(O)C=C4C[C@@H](OOCOC)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one?
The InChIKey is BLTWMNHXBCGRLL-SNXODIBUSA-N. The full InChI is InChI=1S/C23H32O7/c1-5-23(27)20(26)19(25)18-17-15(7-9-22(18,23)3)21(2)8-6-14(30-29-12-28-4)10-13(21)11-16(17)24/h1,11,14-18,20,24,26-27H,6-10,12H2,2-4H3/t14-,15?,16?,17?,18?,20?,21-,22-,23-/m0/s1.
What are the key properties of (3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one?
(3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one has a molecular weight of 420.50 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one is sourced from PubChem (CID 91432081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).