2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid

C32H50O11S — CID 88859305

About 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid

2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid (PubChem CID 88859305) has the molecular formula C32H50O11S and a molecular weight of 642.81 g/mol. Its IUPAC name is 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid
• PubChem CID: 88859305
• Molecular Formula: C32H50O11S
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.31
• IUPAC Name: 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid
• SMILES: CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCCS(=O)(=O)O)CC[C@@H]12
• InChI: InChI=1S/C32H50O11S/c1-18(7-10-29(36)40-13-14-44(37,38)39)24-8-9-25-30-26(17-28(32(24,25)6)43-21(4)35)31(5)12-11-23(41-19(2)33)15-22(31)16-27(30)42-20(3)34/h18,22-28,30H,7-17H2,1-6H3,(H,37,38,39)/t18-,22?,23?,24-,25+,26+,27?,28?,30+,31?,32-/m1/s1
• InChIKey: PWRZHWGJECYMPL-RVIJUBPASA-N
• XLogP: 4.51
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid?

The IUPAC name of 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid (CID 88859305) is 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid.

What is the SMILES notation for 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid?

The canonical SMILES for 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid is CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCCS(=O)(=O)O)CC[C@@H]12.

What is the InChIKey of 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid?

The InChIKey is PWRZHWGJECYMPL-RVIJUBPASA-N. The full InChI is InChI=1S/C32H50O11S/c1-18(7-10-29(36)40-13-14-44(37,38)39)24-8-9-25-30-26(17-28(32(24,25)6)43-21(4)35)31(5)12-11-23(41-19(2)33)15-22(31)16-27(30)42-20(3)34/h18,22-28,30H,7-17H2,1-6H3,(H,37,38,39)/t18-,22?,23?,24-,25+,26+,27?,28?,30+,31?,32-/m1/s1.

What are the key properties of 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid?

2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid has a molecular weight of 642.81 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[(8R,9S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonic acid is sourced from PubChem (CID 88859305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).