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

C36H38O6S2 — CID 10974214

IUPAC[2-[(8S,10S,13S,14S,16R,17S)-16-[bis(benzenesulfinyl)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(S(=O)c2ccccc2)S(=O)c2ccccc2)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C36H38O6S2/c1-23(37)42-22-32(39)33-29(34(43(40)26-10-6-4-7-11-26)44(41)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-,34?,35+,36+,43?,44?/m1/s1
InChIKeyZNVQOXAIBRKDJF-YJDFBXEFSA-N
MW630.83 g/mol
LogP6.13
Rot. Bonds8

About [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(benzenesulfinyl)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(benzenesulfinyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 10974214) has the molecular formula C36H38O6S2 and a molecular weight of 630.83 g/mol. Its IUPAC name is [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(benzenesulfinyl)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(benzenesulfinyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID10974214
Molecular FormulaC36H38O6S2
Molecular Weight630.83 g/mol
Exact Mass630.21
IUPAC Name[2-[(8S,10S,13S,14S,16R,17S)-16-[bis(benzenesulfinyl)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(S(=O)c2ccccc2)S(=O)c2ccccc2)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C36H38O6S2/c1-23(37)42-22-32(39)33-29(34(43(40)26-10-6-4-7-11-26)44(41)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-,34?,35+,36+,43?,44?/m1/s1
InChIKeyZNVQOXAIBRKDJF-YJDFBXEFSA-N
XLogP6.13
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(benzenesulfinyl)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(benzenesulfinyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 10974214) is [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(benzenesulfinyl)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(benzenesulfinyl)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(benzenesulfinyl)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(S(=O)c2ccccc2)S(=O)c2ccccc2)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(benzenesulfinyl)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 ZNVQOXAIBRKDJF-YJDFBXEFSA-N. The full InChI is InChI=1S/C36H38O6S2/c1-23(37)42-22-32(39)33-29(34(43(40)26-10-6-4-7-11-26)44(41)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-,34?,35+,36+,43?,44?/m1/s1.
What are the key properties of [2-[(8S,10S,13S,14S,16R,17S)-16-[bis(benzenesulfinyl)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(benzenesulfinyl)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 630.83 g/mol, XLogP of 6.13, 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(benzenesulfinyl)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 10974214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).