(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid

C55H91N3O10S — CID 130433269

About (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid

(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid (PubChem CID 130433269) has the molecular formula C55H91N3O10S and a molecular weight of 986.41 g/mol. Its IUPAC name is (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid
• PubChem CID: 130433269
• Molecular Formula: C55H91N3O10S
• Molecular Weight: 986.41 g/mol
• Exact Mass: 985.64
• IUPAC Name: (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](NC(=O)CCCC(=O)N[C@H]5CC[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/C55H91N3O10S/c1-32(10-16-46(61)56-26-27-69(66,67)68)38-12-14-40-50-42(20-24-54(38,40)5)52(3)22-18-36(28-34(52)30-44(50)59)57-47(62)8-7-9-48(63)58-37-19-23-53(4)35(29-37)31-45(60)51-41-15-13-39(33(2)11-17-49(64)65)55(41,6)25-21-43(51)53/h32-45,50-51,59-60H,7-31H2,1-6H3,(H,56,61)(H,57,62)(H,58,63)(H,64,65)(H,66,67,68)/t32-,33+,34?,35?,36-,37+,38-,39+,40+,41-,42+,43-,44+,45-,50+,51-,52+,53-,54-,55+/m0/s1
• InChIKey: WAYYNYQPTXRSTP-MOQGQQEISA-N
• XLogP: 8.31
• TPSA: 219.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.41
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid?

The IUPAC name of (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid (CID 130433269) is (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid.

What is the SMILES notation for (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid?

The canonical SMILES for (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](NC(=O)CCCC(=O)N[C@H]5CC[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 (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid?

The InChIKey is WAYYNYQPTXRSTP-MOQGQQEISA-N. The full InChI is InChI=1S/C55H91N3O10S/c1-32(10-16-46(61)56-26-27-69(66,67)68)38-12-14-40-50-42(20-24-54(38,40)5)52(3)22-18-36(28-34(52)30-44(50)59)57-47(62)8-7-9-48(63)58-37-19-23-53(4)35(29-37)31-45(60)51-41-15-13-39(33(2)11-17-49(64)65)55(41,6)25-21-43(51)53/h32-45,50-51,59-60H,7-31H2,1-6H3,(H,56,61)(H,57,62)(H,58,63)(H,64,65)(H,66,67,68)/t32-,33+,34?,35?,36-,37+,38-,39+,40+,41-,42+,43-,44+,45-,50+,51-,52+,53-,54-,55+/m0/s1.

What are the key properties of (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid?

(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid has a molecular weight of 986.41 g/mol, XLogP of 8.31, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,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]amino]-5-oxopentanoyl]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]pentanoic acid is sourced from PubChem (CID 130433269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).