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-oxo-5-(2-sulfoethylamino)pentan-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

C55H92N4O12S2 — CID 168845538

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-oxo-5-(2-sulfoethylamino)pentan-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-oxo-5-(2-sulfoethylamino)pentan-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 168845538) has the molecular formula C55H92N4O12S2 and a molecular weight of 1065.49 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-oxo-5-(2-sulfoethylamino)pentan-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-oxo-5-(2-sulfoethylamino)pentan-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: 168845538
• Molecular Formula: C55H92N4O12S2
• Molecular Weight: 1065.49 g/mol
• Exact Mass: 1064.62
• 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-oxo-5-(2-sulfoethylamino)pentan-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)NCCS(=O)(=O)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/C55H92N4O12S2/c1-32(7-13-46(62)56-23-25-72(66,67)68)38-9-11-40-50-42(17-21-54(38,40)5)52(3)19-15-36(27-34(52)29-44(50)60)58-48(64)31-49(65)59-37-16-20-53(4)35(28-37)30-45(61)51-41-12-10-39(55(41,6)22-18-43(51)53)33(2)8-14-47(63)57-24-26-73(69,70)71/h32-45,50-51,60-61H,7-31H2,1-6H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,66,67,68)(H,69,70,71)/t32-,33-,34?,35?,36?,37?,38-,39-,40+,41+,42+,43+,44+,45+,50+,51+,52+,53+,54-,55-/m1/s1
• InChIKey: CCAGZPLCHTVZFL-USGFUNGSSA-N
• XLogP: 6.45
• TPSA: 265.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.49
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-oxo-5-(2-sulfoethylamino)pentan-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-oxo-5-(2-sulfoethylamino)pentan-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 168845538) 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-oxo-5-(2-sulfoethylamino)pentan-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-oxo-5-(2-sulfoethylamino)pentan-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-oxo-5-(2-sulfoethylamino)pentan-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)NCCS(=O)(=O)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-oxo-5-(2-sulfoethylamino)pentan-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 CCAGZPLCHTVZFL-USGFUNGSSA-N. The full InChI is InChI=1S/C55H92N4O12S2/c1-32(7-13-46(62)56-23-25-72(66,67)68)38-9-11-40-50-42(17-21-54(38,40)5)52(3)19-15-36(27-34(52)29-44(50)60)58-48(64)31-49(65)59-37-16-20-53(4)35(28-37)30-45(61)51-41-12-10-39(55(41,6)22-18-43(51)53)33(2)8-14-47(63)57-24-26-73(69,70)71/h32-45,50-51,60-61H,7-31H2,1-6H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,66,67,68)(H,69,70,71)/t32-,33-,34?,35?,36?,37?,38-,39-,40+,41+,42+,43+,44+,45+,50+,51+,52+,53+,54-,55-/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-oxo-5-(2-sulfoethylamino)pentan-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-oxo-5-(2-sulfoethylamino)pentan-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 1065.49 g/mol, XLogP of 6.45, 18 rotatable bonds, 8 hydrogen bond donors, and 10 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-oxo-5-(2-sulfoethylamino)pentan-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 168845538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).