2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid

C33H49NO7S — CID 130433217

About 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid

2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid (PubChem CID 130433217) has the molecular formula C33H49NO7S and a molecular weight of 603.82 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid
• PubChem CID: 130433217
• Molecular Formula: C33H49NO7S
• Molecular Weight: 603.82 g/mol
• Exact Mass: 603.32
• IUPAC Name: 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H49NO7S/c1-21(9-12-29(36)34-17-18-42(38,39)40)25-10-11-26-30-27(14-16-33(25,26)3)32(2)15-13-24(19-23(32)20-28(30)35)41-31(37)22-7-5-4-6-8-22/h4-8,21,23-28,30,35H,9-20H2,1-3H3,(H,34,36)(H,38,39,40)/t21-,23?,24-,25-,26+,27+,28+,30+,32+,33-/m1/s1
• InChIKey: DSFZOZPYVGEJJI-JHQUPHINSA-N
• XLogP: 5.26
• TPSA: 130.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.82
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid?

The IUPAC name of 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid (CID 130433217) is 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid is C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid?

The InChIKey is DSFZOZPYVGEJJI-JHQUPHINSA-N. The full InChI is InChI=1S/C33H49NO7S/c1-21(9-12-29(36)34-17-18-42(38,39)40)25-10-11-26-30-27(14-16-33(25,26)3)32(2)15-13-24(19-23(32)20-28(30)35)41-31(37)22-7-5-4-6-8-22/h4-8,21,23-28,30,35H,9-20H2,1-3H3,(H,34,36)(H,38,39,40)/t21-,23?,24-,25-,26+,27+,28+,30+,32+,33-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid?

2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid has a molecular weight of 603.82 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-7-hydroxy-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]amino]ethanesulfonic acid is sourced from PubChem (CID 130433217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).