(8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C33H40N2O3S — CID 14307786

IUPAC(8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2cc3ccccc3s2)CC1
InChIInChI=1S/C33H40N2O3S/c1-31-12-9-24(36)20-23(31)7-8-25-26(31)10-13-32(2)27(25)11-14-33(32,38)29(37)21-34-15-17-35(18-16-34)30-19-22-5-3-4-6-28(22)39-30/h3-6,10,19-20,25,27,38H,7-9,11-18,21H2,1-2H3/t25-,27+,31+,32+,33+/m1/s1
InChIKeyJKOQYTOOVGDWSE-HJFXQWBISA-N
MW544.76 g/mol
LogP5.78
Rot. Bonds4

About (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 14307786) has the molecular formula C33H40N2O3S and a molecular weight of 544.76 g/mol. Its IUPAC name is (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID14307786
Molecular FormulaC33H40N2O3S
Molecular Weight544.76 g/mol
Exact Mass544.28
IUPAC Name(8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2cc3ccccc3s2)CC1
InChIInChI=1S/C33H40N2O3S/c1-31-12-9-24(36)20-23(31)7-8-25-26(31)10-13-32(2)27(25)11-14-33(32,38)29(37)21-34-15-17-35(18-16-34)30-19-22-5-3-4-6-28(22)39-30/h3-6,10,19-20,25,27,38H,7-9,11-18,21H2,1-2H3/t25-,27+,31+,32+,33+/m1/s1
InChIKeyJKOQYTOOVGDWSE-HJFXQWBISA-N
XLogP5.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one 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 (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 14307786) is (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2cc3ccccc3s2)CC1.
What is the InChIKey of (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JKOQYTOOVGDWSE-HJFXQWBISA-N. The full InChI is InChI=1S/C33H40N2O3S/c1-31-12-9-24(36)20-23(31)7-8-25-26(31)10-13-32(2)27(25)11-14-33(32,38)29(37)21-34-15-17-35(18-16-34)30-19-22-5-3-4-6-28(22)39-30/h3-6,10,19-20,25,27,38H,7-9,11-18,21H2,1-2H3/t25-,27+,31+,32+,33+/m1/s1.
What are the key properties of (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 544.76 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 14307786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).