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

C33H46O7S — CID 12790113

About [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-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-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 12790113) has the molecular formula C33H46O7S and a molecular weight of 586.79 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-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-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 12790113
• Molecular Formula: C33H46O7S
• Molecular Weight: 586.79 g/mol
• Exact Mass: 586.30
• IUPAC Name: [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)COS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
• InChI: InChI=1S/C33H46O7S/c1-20-7-10-26(11-8-20)41(36,37)38-19-21(2)28-13-14-29-27-12-9-24-17-25(39-22(3)34)18-31(40-23(4)35)33(24,6)30(27)15-16-32(28,29)5/h7-11,21,25,27-31H,12-19H2,1-6H3/t21-,25-,27+,28-,29+,30+,31+,32-,33+/m1/s1
• InChIKey: XHEJTLDTQXWVOO-ZVIMADLZSA-N
• XLogP: 6.39
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.79
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-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-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 12790113) is [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-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-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-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-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-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)COS(=O)(=O)c5ccc(C)cc5)[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-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is XHEJTLDTQXWVOO-ZVIMADLZSA-N. The full InChI is InChI=1S/C33H46O7S/c1-20-7-10-26(11-8-20)41(36,37)38-19-21(2)28-13-14-29-27-12-9-24-17-25(39-22(3)34)18-31(40-23(4)35)33(24,6)30(27)15-16-32(28,29)5/h7-11,21,25,27-31H,12-19H2,1-6H3/t21-,25-,27+,28-,29+,30+,31+,32-,33+/m1/s1.

What are the key properties of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-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-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-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 586.79 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-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 12790113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).