2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid

C31H53NO7S — CID 172517522

IUPAC2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)N(CCS(=O)(=O)O)C1CCOCC1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChIInChI=1S/C31H53NO7S/c1-20(4-9-29(35)32(14-17-40(36,37)38)22-11-15-39-16-12-22)25-7-8-26-24-6-5-21-18-23(33)10-13-30(21,2)27(24)19-28(34)31(25,26)3/h20-28,33-34H,4-19H2,1-3H3,(H,36,37,38)/t20-,21-,23-,24+,25-,26+,27+,28+,30+,31-/m1/s1
InChIKeyUOLVDNWOPGNQBH-JJOYRXQUSA-N
MW583.80 g/mol
LogP4.10
Rot. Bonds8

About 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid

2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid (PubChem CID 172517522) has the molecular formula C31H53NO7S and a molecular weight of 583.80 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid
PubChem CID172517522
Molecular FormulaC31H53NO7S
Molecular Weight583.80 g/mol
Exact Mass583.35
IUPAC Name2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)N(CCS(=O)(=O)O)C1CCOCC1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChIInChI=1S/C31H53NO7S/c1-20(4-9-29(35)32(14-17-40(36,37)38)22-11-15-39-16-12-22)25-7-8-26-24-6-5-21-18-23(33)10-13-30(21,2)27(24)19-28(34)31(25,26)3/h20-28,33-34H,4-19H2,1-3H3,(H,36,37,38)/t20-,21-,23-,24+,25-,26+,27+,28+,30+,31-/m1/s1
InChIKeyUOLVDNWOPGNQBH-JJOYRXQUSA-N
XLogP4.10
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity1010

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.80
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid?
The IUPAC name of 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid (CID 172517522) is 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid is C[C@H](CCC(=O)N(CCS(=O)(=O)O)C1CCOCC1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C.
What is the InChIKey of 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid?
The InChIKey is UOLVDNWOPGNQBH-JJOYRXQUSA-N. The full InChI is InChI=1S/C31H53NO7S/c1-20(4-9-29(35)32(14-17-40(36,37)38)22-11-15-39-16-12-22)25-7-8-26-24-6-5-21-18-23(33)10-13-30(21,2)27(24)19-28(34)31(25,26)3/h20-28,33-34H,4-19H2,1-3H3,(H,36,37,38)/t20-,21-,23-,24+,25-,26+,27+,28+,30+,31-/m1/s1.
What are the key properties of 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid?
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid has a molecular weight of 583.80 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-(oxan-4-yl)amino]ethanesulfonic acid is sourced from PubChem (CID 172517522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).