2-[[(4R)-4-[(3R,7S,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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

C50H84N2O7S — CID 170074496

About 2-[[(4R)-4-[(3R,7S,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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 170074496) has the molecular formula C50H84N2O7S and a molecular weight of 857.30 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,7S,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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: 170074496
• Molecular Formula: C50H84N2O7S
• Molecular Weight: 857.30 g/mol
• Exact Mass: 856.60
• IUPAC Name: 2-[[(4R)-4-[(3R,7S,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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]1CCC2C3C(O)CC4C[C@H](NC(=O)CC[C@@H](C)[C@H]5CCC6[C@H]7C(CC[C@@]65C)[C@@]5(C)CCCCC5C[C@@H]7O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C50H84N2O7S/c1-30(10-16-43(55)51-25-26-60(57,58)59)35-12-15-38-46-40(20-24-50(35,38)6)48(4)22-18-34(27-33(48)29-42(46)54)52-44(56)17-11-31(2)36-13-14-37-45-39(19-23-49(36,37)5)47(3)21-8-7-9-32(47)28-41(45)53/h30-42,45-46,53-54H,7-29H2,1-6H3,(H,51,55)(H,52,56)(H,57,58,59)/t30-,31-,32?,33?,34-,35-,36-,37?,38?,39?,40+,41+,42?,45+,46?,47+,48+,49-,50-/m1/s1
• InChIKey: NZQJKWAYHIBHFR-KVKMMPJLSA-N
• XLogP: 8.96
• TPSA: 153.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.30
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	5
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,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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 170074496) is 2-[[(4R)-4-[(3R,7S,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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]1CCC2C3C(O)CC4C[C@H](NC(=O)CC[C@@H](C)[C@H]5CCC6[C@H]7C(CC[C@@]65C)[C@@]5(C)CCCCC5C[C@@H]7O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of 2-[[(4R)-4-[(3R,7S,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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 NZQJKWAYHIBHFR-KVKMMPJLSA-N. The full InChI is InChI=1S/C50H84N2O7S/c1-30(10-16-43(55)51-25-26-60(57,58)59)35-12-15-38-46-40(20-24-50(35,38)6)48(4)22-18-34(27-33(48)29-42(46)54)52-44(56)17-11-31(2)36-13-14-37-45-39(19-23-49(36,37)5)47(3)21-8-7-9-32(47)28-41(45)53/h30-42,45-46,53-54H,7-29H2,1-6H3,(H,51,55)(H,52,56)(H,57,58,59)/t30-,31-,32?,33?,34-,35-,36-,37?,38?,39?,40+,41+,42?,45+,46?,47+,48+,49-,50-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(3R,7S,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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 857.30 g/mol, XLogP of 8.96, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(3R,7S,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-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]-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 170074496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).