[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H40O3S — CID 101222035

IUPAC[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)O)[C@@]4(CSc4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C29H40O3S/c1-19(30)25-11-12-27-24-10-9-21-17-22(32-20(2)31)13-15-28(21,3)26(24)14-16-29(25,27)18-33-23-7-5-4-6-8-23/h4-9,19,22,24-27,30H,10-18H2,1-3H3/t19-,22+,24-,25-,26+,27+,28+,29+/m1/s1
InChIKeyNCFQOPPOGVOFFI-FWVJAUPQSA-N
MW468.70 g/mol
LogP6.65
Rot. Bonds5

About [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 101222035) has the molecular formula C29H40O3S and a molecular weight of 468.70 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID101222035
Molecular FormulaC29H40O3S
Molecular Weight468.70 g/mol
Exact Mass468.27
IUPAC Name[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)O)[C@@]4(CSc4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C29H40O3S/c1-19(30)25-11-12-27-24-10-9-21-17-22(32-20(2)31)13-15-28(21,3)26(24)14-16-29(25,27)18-33-23-7-5-4-6-8-23/h4-9,19,22,24-27,30H,10-18H2,1-3H3/t19-,22+,24-,25-,26+,27+,28+,29+/m1/s1
InChIKeyNCFQOPPOGVOFFI-FWVJAUPQSA-N
XLogP6.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-hydroxyethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 11122619
sodium;boranuide;[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 173298599
[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11825914
[(1S)-1-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11943939
[(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11943938
[(3S,8R,9R,10R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125036681
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-1-phenylpropan-2-yl]sulfanylcarbonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11060092
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]sulfanylcarbonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101234986
[(2S)-1-phenylpropan-2-yl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 102018384
methyl 3-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 12918525
(4R)-4-[(3S,8R,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124900875
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 101222035) is [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)O)[C@@]4(CSc4ccccc4)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NCFQOPPOGVOFFI-FWVJAUPQSA-N. The full InChI is InChI=1S/C29H40O3S/c1-19(30)25-11-12-27-24-10-9-21-17-22(32-20(2)31)13-15-28(21,3)26(24)14-16-29(25,27)18-33-23-7-5-4-6-8-23/h4-9,19,22,24-27,30H,10-18H2,1-3H3/t19-,22+,24-,25-,26+,27+,28+,29+/m1/s1.
What are the key properties of [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 468.70 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 101222035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).