[(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate

C24H34O4 — CID 94905551

IUPAC[(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
SMILESC#C[C@@]1(O)CCC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C
InChIInChI=1S/C24H34O4/c1-5-24(27)11-6-7-19-18-9-8-16-13-17(28-15(2)25)10-12-22(16,3)21(18)20(26)14-23(19,24)4/h1,16-19,21,27H,6-14H2,2-4H3/t16-,17-,18+,19-,21-,22+,23-,24-/m1/s1
InChIKeyFNLAEOVBNXMZCC-HNJVSHQKSA-N
MW386.53 g/mol
LogP3.89
Rot. Bonds1

About [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate

[(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate (PubChem CID 94905551) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
PubChem CID94905551
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
SMILESC#C[C@@]1(O)CCC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C
InChIInChI=1S/C24H34O4/c1-5-24(27)11-6-7-19-18-9-8-16-13-17(28-15(2)25)10-12-22(16,3)21(18)20(26)14-23(19,24)4/h1,16-19,21,27H,6-14H2,2-4H3/t16-,17-,18+,19-,21-,22+,23-,24-/m1/s1
InChIKeyFNLAEOVBNXMZCC-HNJVSHQKSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate with MolForge

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Related Compounds

[(3R,5S,8S,9R,10S,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029735
[(3R,5R,8S,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034451
[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124767862
[2-[(3S,5S,8S,9S,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 86278123
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573683
methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 124915136
[(3R,5S,8S,9S,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566860
[(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897186
[(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11914871
[(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54314275

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate?
The IUPAC name of [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate (CID 94905551) is [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate?
The canonical SMILES for [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate is C#C[C@@]1(O)CCC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C.
What is the InChIKey of [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate?
The InChIKey is FNLAEOVBNXMZCC-HNJVSHQKSA-N. The full InChI is InChI=1S/C24H34O4/c1-5-24(27)11-6-7-19-18-9-8-16-13-17(28-15(2)25)10-12-22(16,3)21(18)20(26)14-23(19,24)4/h1,16-19,21,27H,6-14H2,2-4H3/t16-,17-,18+,19-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate?
[(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate has a molecular weight of 386.53 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate is sourced from PubChem (CID 94905551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).