methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C34H50O6S — CID 118549235

About methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 118549235) has the molecular formula C34H50O6S and a molecular weight of 586.84 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 118549235
• Molecular Formula: C34H50O6S
• Molecular Weight: 586.84 g/mol
• Exact Mass: 586.33
• IUPAC Name: methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CC[C@@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]12
• InChI: InChI=1S/C34H50O6S/c1-7-25-29-20-23(40-41(37,38)24-11-8-21(2)9-12-24)16-18-34(29,5)28-17-19-33(4)26(22(3)10-15-30(35)39-6)13-14-27(33)31(28)32(25)36/h8-9,11-12,22-23,25-29,31H,7,10,13-20H2,1-6H3/t22-,23-,25+,26-,27?,28?,29+,31?,33-,34-/m1/s1
• InChIKey: OYOXTGGBPKENEF-BIASYSJFSA-N
• XLogP: 7.13
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.84
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 118549235) is methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC[C@@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]12.

What is the InChIKey of methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is OYOXTGGBPKENEF-BIASYSJFSA-N. The full InChI is InChI=1S/C34H50O6S/c1-7-25-29-20-23(40-41(37,38)24-11-8-21(2)9-12-24)16-18-34(29,5)28-17-19-33(4)26(22(3)10-15-30(35)39-6)13-14-27(33)31(28)32(25)36/h8-9,11-12,22-23,25-29,31H,7,10,13-20H2,1-6H3/t22-,23-,25+,26-,27?,28?,29+,31?,33-,34-/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 586.84 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 118549235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).