[2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C36H38O4S2 — CID 10886527

IUPAC[2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1[C@H](C(Sc2ccccc2)Sc2ccccc2)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C36H38O4S2/c1-23(37)40-22-32(39)33-29(34(41-26-10-6-4-7-11-26)42-27-12-8-5-9-13-27)21-31-28-15-14-24-20-25(38)16-18-35(24,2)30(28)17-19-36(31,33)3/h4-13,16-18,20,28-29,31,33-34H,14-15,19,21-22H2,1-3H3/t28-,29-,31+,33-,35+,36+/m1/s1
InChIKeyKTFHBONCIZQQMK-YGKOXRFJSA-N
MW598.83 g/mol
LogP8.10
Rot. Bonds8

About [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 10886527) has the molecular formula C36H38O4S2 and a molecular weight of 598.83 g/mol. Its IUPAC name is [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID10886527
Molecular FormulaC36H38O4S2
Molecular Weight598.83 g/mol
Exact Mass598.22
IUPAC Name[2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1[C@H](C(Sc2ccccc2)Sc2ccccc2)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C36H38O4S2/c1-23(37)40-22-32(39)33-29(34(41-26-10-6-4-7-11-26)42-27-12-8-5-9-13-27)21-31-28-15-14-24-20-25(38)16-18-35(24,2)30(28)17-19-36(31,33)3/h4-13,16-18,20,28-29,31,33-34H,14-15,19,21-22H2,1-3H3/t28-,29-,31+,33-,35+,36+/m1/s1
InChIKeyKTFHBONCIZQQMK-YGKOXRFJSA-N
XLogP8.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 10886527) is [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1[C@H](C(Sc2ccccc2)Sc2ccccc2)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is KTFHBONCIZQQMK-YGKOXRFJSA-N. The full InChI is InChI=1S/C36H38O4S2/c1-23(37)40-22-32(39)33-29(34(41-26-10-6-4-7-11-26)42-27-12-8-5-9-13-27)21-31-28-15-14-24-20-25(38)16-18-35(24,2)30(28)17-19-36(31,33)3/h4-13,16-18,20,28-29,31,33-34H,14-15,19,21-22H2,1-3H3/t28-,29-,31+,33-,35+,36+/m1/s1.
What are the key properties of [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 598.83 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 10886527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).