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

C54H91NO8S — CID 130433179

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

2-[[(4S)-4-[(3S,8S,9R,10R,13S,17S)-7-[(8R)-8-[(3R,7S,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxononyl]-3-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]ethanesulfonic acid (PubChem CID 130433179) has the molecular formula C54H91NO8S and a molecular weight of 914.39 g/mol. Its IUPAC name is 2-[[(4S)-4-[(3S,8S,9R,10R,13S,17S)-7-[(8R)-8-[(3R,7S,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxononyl]-3-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]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(4S)-4-[(3S,8S,9R,10R,13S,17S)-7-[(8R)-8-[(3R,7S,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxononyl]-3-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]ethanesulfonic acid
• PubChem CID: 130433179
• Molecular Formula: C54H91NO8S
• Molecular Weight: 914.39 g/mol
• Exact Mass: 913.65
• IUPAC Name: 2-[[(4S)-4-[(3S,8S,9R,10R,13S,17S)-7-[(8R)-8-[(3R,7S,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxononyl]-3-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]ethanesulfonic acid
• SMILES: C[C@H](CCC(=O)CCCCC1CC2C[C@@H](O)CC[C@@]2(C)[C@@H]2CC[C@]3(C)C(CC[C@H]3[C@@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@H]12)[C@H]1CCC2[C@@H]3[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C54H91NO8S/c1-33(41-15-17-44-50-46(22-26-54(41,44)6)52(4)24-20-40(58)31-37(52)32-47(50)59)11-13-38(56)10-8-7-9-35-29-36-30-39(57)19-23-51(36,3)45-21-25-53(5)42(14-16-43(53)49(35)45)34(2)12-18-48(60)55-27-28-64(61,62)63/h33-37,39-47,49-50,57-59H,7-32H2,1-6H3,(H,55,60)(H,61,62,63)/t33-,34+,35?,36?,37?,39+,40-,41-,42+,43?,44?,45-,46+,47+,49-,50+,51-,52+,53+,54-/m1/s1
• InChIKey: KXNHCRRPFBSVRV-CYFKDFBOSA-N
• XLogP: 10.19
• TPSA: 161.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.39
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[[(4S)-4-[(3S,8S,9R,10R,13S,17S)-7-[(8R)-8-[(3R,7S,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxononyl]-3-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]ethanesulfonic acid (CID 130433179) is 2-[[(4S)-4-[(3S,8S,9R,10R,13S,17S)-7-[(8R)-8-[(3R,7S,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxononyl]-3-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]ethanesulfonic acid.

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

The canonical SMILES for 2-[[(4S)-4-[(3S,8S,9R,10R,13S,17S)-7-[(8R)-8-[(3R,7S,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxononyl]-3-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]ethanesulfonic acid is C[C@H](CCC(=O)CCCCC1CC2C[C@@H](O)CC[C@@]2(C)[C@@H]2CC[C@]3(C)C(CC[C@H]3[C@@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@H]12)[C@H]1CCC2[C@@H]3[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is KXNHCRRPFBSVRV-CYFKDFBOSA-N. The full InChI is InChI=1S/C54H91NO8S/c1-33(41-15-17-44-50-46(22-26-54(41,44)6)52(4)24-20-40(58)31-37(52)32-47(50)59)11-13-38(56)10-8-7-9-35-29-36-30-39(57)19-23-51(36,3)45-21-25-53(5)42(14-16-43(53)49(35)45)34(2)12-18-48(60)55-27-28-64(61,62)63/h33-37,39-47,49-50,57-59H,7-32H2,1-6H3,(H,55,60)(H,61,62,63)/t33-,34+,35?,36?,37?,39+,40-,41-,42+,43?,44?,45-,46+,47+,49-,50+,51-,52+,53+,54-/m1/s1.

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

2-[[(4S)-4-[(3S,8S,9R,10R,13S,17S)-7-[(8R)-8-[(3R,7S,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxononyl]-3-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]ethanesulfonic acid has a molecular weight of 914.39 g/mol, XLogP of 10.19, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-[(3S,8S,9R,10R,13S,17S)-7-[(8R)-8-[(3R,7S,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxononyl]-3-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]ethanesulfonic acid is sourced from PubChem (CID 130433179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).