[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate

C41H64O9S — CID 11434100

About [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate

[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate (PubChem CID 11434100) has the molecular formula C41H64O9S and a molecular weight of 733.02 g/mol. Its IUPAC name is [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate
• PubChem CID: 11434100
• Molecular Formula: C41H64O9S
• Molecular Weight: 733.02 g/mol
• Exact Mass: 732.43
• IUPAC Name: [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@@H](C)[C@H](C)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
• InChI: InChI=1S/C41H64O9S/c1-24-7-12-30(13-8-24)51(46,47)48-23-27(4)25(2)9-10-26(3)32-15-16-33-31-14-11-28-21-29(17-19-40(28,5)34(31)18-20-41(32,33)6)49-39-38(45)37(44)36(43)35(22-42)50-39/h7-8,11-13,25-27,29,31-39,42-45H,9-10,14-23H2,1-6H3/t25-,26-,27-,29+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41-/m1/s1
• InChIKey: YCYFVSQNUZWKRN-ZIDJNGCRSA-N
• XLogP: 6.15
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.02
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate (CID 11434100) is [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)[C@H](C)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.

What is the InChIKey of [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate?

The InChIKey is YCYFVSQNUZWKRN-ZIDJNGCRSA-N. The full InChI is InChI=1S/C41H64O9S/c1-24-7-12-30(13-8-24)51(46,47)48-23-27(4)25(2)9-10-26(3)32-15-16-33-31-14-11-28-21-29(17-19-40(28,5)34(31)18-20-41(32,33)6)49-39-38(45)37(44)36(43)35(22-42)50-39/h7-8,11-13,25-27,29,31-39,42-45H,9-10,14-23H2,1-6H3/t25-,26-,27-,29+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41-/m1/s1.

What are the key properties of [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate?

[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate has a molecular weight of 733.02 g/mol, XLogP of 6.15, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11434100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).