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

C53H87N3O9S — CID 168845542

About 2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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 168845542) has the molecular formula C53H87N3O9S and a molecular weight of 942.36 g/mol. Its IUPAC name is 2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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: 168845542
• Molecular Formula: C53H87N3O9S
• Molecular Weight: 942.36 g/mol
• Exact Mass: 941.62
• IUPAC Name: 2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4CC(NC(=O)CC(=O)NC5CC[C@@]6(C)C(C5)C[C@H](O)[C@H]5[C@@H]7CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]7(C)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C53H87N3O9S/c1-31(8-7-24-57)37-10-12-39-48-41(17-21-52(37,39)5)50(3)19-15-35(26-33(50)28-43(48)58)55-46(61)30-47(62)56-36-16-20-51(4)34(27-36)29-44(59)49-40-13-11-38(53(40,6)22-18-42(49)51)32(2)9-14-45(60)54-23-25-66(63,64)65/h24,31-44,48-49,58-59H,7-23,25-30H2,1-6H3,(H,54,60)(H,55,61)(H,56,62)(H,63,64,65)/t31-,32-,33?,34?,35?,36?,37-,38-,39+,40+,41+,42+,43+,44+,48+,49+,50+,51+,52-,53-/m1/s1
• InChIKey: SWSAZXNRHPPOLO-KSAVNOECSA-N
• XLogP: 7.64
• TPSA: 199.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.36
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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 168845542) is 2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4CC(NC(=O)CC(=O)NC5CC[C@@]6(C)C(C5)C[C@H](O)[C@H]5[C@@H]7CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]7(C)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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 SWSAZXNRHPPOLO-KSAVNOECSA-N. The full InChI is InChI=1S/C53H87N3O9S/c1-31(8-7-24-57)37-10-12-39-48-41(17-21-52(37,39)5)50(3)19-15-35(26-33(50)28-43(48)58)55-46(61)30-47(62)56-36-16-20-51(4)34(27-36)29-44(59)49-40-13-11-38(53(40,6)22-18-42(49)51)32(2)9-14-45(60)54-23-25-66(63,64)65/h24,31-44,48-49,58-59H,7-23,25-30H2,1-6H3,(H,54,60)(H,55,61)(H,56,62)(H,63,64,65)/t31-,32-,33?,34?,35?,36?,37-,38-,39+,40+,41+,42+,43+,44+,48+,49+,50+,51+,52-,53-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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 942.36 g/mol, XLogP of 7.64, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[3-[[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoyl]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 168845542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).