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

C55H93NO10S — CID 130433273

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

(4S)-4-[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-3-[5-[[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-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]oxy]pentoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 130433273) has the molecular formula C55H93NO10S and a molecular weight of 960.41 g/mol. Its IUPAC name is (4S)-4-[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-3-[5-[[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-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]oxy]pentoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-3-[5-[[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-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]oxy]pentoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 130433273
• Molecular Formula: C55H93NO10S
• Molecular Weight: 960.41 g/mol
• Exact Mass: 959.65
• IUPAC Name: (4S)-4-[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-3-[5-[[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-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]oxy]pentoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2C3C(O)CC4C[C@@H](OCCCCCO[C@H]5CC[C@]6(C)C(CC(O)C7[C@H]8CC[C@@H]([C@@H](C)CCC(=O)NCCS(=O)(=O)O)[C@]8(C)CC[C@H]76)C5)CC[C@@]4(C)[C@@H]3CC[C@]21C
• InChI: InChI=1S/C55H93NO10S/c1-34(10-16-48(59)56-26-29-67(62,63)64)40-12-14-42-50-44(20-24-54(40,42)5)52(3)22-18-38(30-36(52)32-46(50)57)65-27-8-7-9-28-66-39-19-23-53(4)37(31-39)33-47(58)51-43-15-13-41(35(2)11-17-49(60)61)55(43,6)25-21-45(51)53/h34-47,50-51,57-58H,7-33H2,1-6H3,(H,56,59)(H,60,61)(H,62,63,64)/t34-,35-,36?,37?,38-,39-,40-,41-,42+,43+,44+,45+,46?,47?,50?,51?,52+,53+,54-,55-/m0/s1
• InChIKey: JZXKFSZZGKETBZ-BLMGGTEPSA-N
• XLogP: 10.11
• TPSA: 179.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.41
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-3-[5-[[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-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]oxy]pentoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 130433273) is (4S)-4-[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-3-[5-[[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-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]oxy]pentoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

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

The canonical SMILES for (4S)-4-[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-3-[5-[[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-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]oxy]pentoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2C3C(O)CC4C[C@@H](OCCCCCO[C@H]5CC[C@]6(C)C(CC(O)C7[C@H]8CC[C@@H]([C@@H](C)CCC(=O)NCCS(=O)(=O)O)[C@]8(C)CC[C@H]76)C5)CC[C@@]4(C)[C@@H]3CC[C@]21C.

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

The InChIKey is JZXKFSZZGKETBZ-BLMGGTEPSA-N. The full InChI is InChI=1S/C55H93NO10S/c1-34(10-16-48(59)56-26-29-67(62,63)64)40-12-14-42-50-44(20-24-54(40,42)5)52(3)22-18-38(30-36(52)32-46(50)57)65-27-8-7-9-28-66-39-19-23-53(4)37(31-39)33-47(58)51-43-15-13-41(35(2)11-17-49(60)61)55(43,6)25-21-45(51)53/h34-47,50-51,57-58H,7-33H2,1-6H3,(H,56,59)(H,60,61)(H,62,63,64)/t34-,35-,36?,37?,38-,39-,40-,41-,42+,43+,44+,45+,46?,47?,50?,51?,52+,53+,54-,55-/m0/s1.

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

(4S)-4-[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-3-[5-[[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-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]oxy]pentoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 960.41 g/mol, XLogP of 10.11, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-3-[5-[[(3S,7R,9R,10R,13S,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-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]oxy]pentoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 130433273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).