[(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

C31H42O3S — CID 101234986

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)S[C@H](C)Cc5ccccc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H42O3S/c1-20(18-22-8-6-5-7-9-22)35-29(33)28-13-12-26-25-11-10-23-19-24(34-21(2)32)14-16-30(23,3)27(25)15-17-31(26,28)4/h5-10,20,24-28H,11-19H2,1-4H3/t20-,24+,25+,26+,27+,28-,30+,31+/m1/s1
InChIKeyQKALUCZSWVAWSF-MAPNOPJHSA-N
MW494.74 g/mol
LogP7.39
Rot. Bonds5

About [(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

[(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 (PubChem CID 101234986) has the molecular formula C31H42O3S and a molecular weight of 494.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101234986
Molecular FormulaC31H42O3S
Molecular Weight494.74 g/mol
Exact Mass494.29
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)S[C@H](C)Cc5ccccc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H42O3S/c1-20(18-22-8-6-5-7-9-22)35-29(33)28-13-12-26-25-11-10-23-19-24(34-21(2)32)14-16-30(23,3)27(25)15-17-31(26,28)4/h5-10,20,24-28H,11-19H2,1-4H3/t20-,24+,25+,26+,27+,28-,30+,31+/m1/s1
InChIKeyQKALUCZSWVAWSF-MAPNOPJHSA-N
XLogP7.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.74
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(3-phenylprop-2-enoyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71401421
[(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59964309
[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11326274
1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 129162808
1-(10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 19803406
[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572891
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71315304
[10,13-dimethyl-17-[(E)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167996248
[(3S,8R,9R,10R,13R,14R,17R)-17-(3H-diazirine-3-carbonyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915015

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)S[C@H](C)Cc5ccccc5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is QKALUCZSWVAWSF-MAPNOPJHSA-N. The full InChI is InChI=1S/C31H42O3S/c1-20(18-22-8-6-5-7-9-22)35-29(33)28-13-12-26-25-11-10-23-19-24(34-21(2)32)14-16-30(23,3)27(25)15-17-31(26,28)4/h5-10,20,24-28H,11-19H2,1-4H3/t20-,24+,25+,26+,27+,28-,30+,31+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 494.74 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101234986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).