[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C32H44O6S — CID 56628222

IUPAC[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-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]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CS(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C32H44O6S/c1-20(19-39(35,36)25-9-7-6-8-10-25)27-13-14-28-26-12-11-23-17-24(37-21(2)33)18-30(38-22(3)34)32(23,5)29(26)15-16-31(27,28)4/h6-11,20,24,26-30H,12-19H2,1-5H3/t20-,24-,26+,27-,28+,29+,30+,31-,32+/m1/s1
InChIKeyCZOWFUUUPODYHV-QCPZYAIYSA-N
MW556.77 g/mol
LogP6.15
Rot. Bonds6

About [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 56628222) has the molecular formula C32H44O6S and a molecular weight of 556.77 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID56628222
Molecular FormulaC32H44O6S
Molecular Weight556.77 g/mol
Exact Mass556.29
IUPAC Name[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-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]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CS(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C32H44O6S/c1-20(19-39(35,36)25-9-7-6-8-10-25)27-13-14-28-26-12-11-23-17-24(37-21(2)33)18-30(38-22(3)34)32(23,5)29(26)15-16-31(27,28)4/h6-11,20,24,26-30H,12-19H2,1-5H3/t20-,24-,26+,27-,28+,29+,30+,31-,32+/m1/s1
InChIKeyCZOWFUUUPODYHV-QCPZYAIYSA-N
XLogP6.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 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 [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 56628222) is [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-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 [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-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]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CS(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is CZOWFUUUPODYHV-QCPZYAIYSA-N. The full InChI is InChI=1S/C32H44O6S/c1-20(19-39(35,36)25-9-7-6-8-10-25)27-13-14-28-26-12-11-23-17-24(37-21(2)33)18-30(38-22(3)34)32(23,5)29(26)15-16-31(27,28)4/h6-11,20,24,26-30H,12-19H2,1-5H3/t20-,24-,26+,27-,28+,29+,30+,31-,32+/m1/s1.
What are the key properties of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-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 556.77 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-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 56628222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).