[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C32H36O4S — CID 70217158

IUPAC[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)C[C@@]21C
InChIInChI=1S/C32H36O4S/c1-5-15-32(29(35)19-36-20(2)33)16-14-28-26-12-8-22-17-23(34)9-13-25(22)30(26)27(18-31(28,32)3)21-6-10-24(37-4)11-7-21/h6-7,10-11,17,26-28H,8-9,12-14,16,18-19H2,1-4H3/t26-,27+,28-,31-,32+/m0/s1
InChIKeyHYCNMPSYVFFRJN-SSKMXYOESA-N
MW516.70 g/mol
LogP6.45
Rot. Bonds5

About [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70217158) has the molecular formula C32H36O4S and a molecular weight of 516.70 g/mol. Its IUPAC name is [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70217158
Molecular FormulaC32H36O4S
Molecular Weight516.70 g/mol
Exact Mass516.23
IUPAC Name[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)C[C@@]21C
InChIInChI=1S/C32H36O4S/c1-5-15-32(29(35)19-36-20(2)33)16-14-28-26-12-8-22-17-23(34)9-13-25(22)30(26)27(18-31(28,32)3)21-6-10-24(37-4)11-7-21/h6-7,10-11,17,26-28H,8-9,12-14,16,18-19H2,1-4H3/t26-,27+,28-,31-,32+/m0/s1
InChIKeyHYCNMPSYVFFRJN-SSKMXYOESA-N
XLogP6.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70217158) is [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)C[C@@]21C.
What is the InChIKey of [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is HYCNMPSYVFFRJN-SSKMXYOESA-N. The full InChI is InChI=1S/C32H36O4S/c1-5-15-32(29(35)19-36-20(2)33)16-14-28-26-12-8-22-17-23(34)9-13-25(22)30(26)27(18-31(28,32)3)21-6-10-24(37-4)11-7-21/h6-7,10-11,17,26-28H,8-9,12-14,16,18-19H2,1-4H3/t26-,27+,28-,31-,32+/m0/s1.
What are the key properties of [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 516.70 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-methylsulfanylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70217158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).