2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid

C25H44N2O5S — CID 170606981

IUPAC2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CNCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H44N2O5S/c1-16(4-7-22(29)27-12-13-33(30,31)32)18-5-6-19-23-20(8-9-25(18,19)3)24(2)10-11-26-15-17(24)14-21(23)28/h16-21,23,26,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)/t16-,17-,18-,19+,20+,21?,23+,24+,25-/m1/s1
InChIKeyIYVYMBYQSGJONS-QUGGYAEGSA-N
MW484.70 g/mol
LogP2.85
Rot. Bonds7

About 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid

2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid (PubChem CID 170606981) has the molecular formula C25H44N2O5S and a molecular weight of 484.70 g/mol. Its IUPAC name is 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid
PubChem CID170606981
Molecular FormulaC25H44N2O5S
Molecular Weight484.70 g/mol
Exact Mass484.30
IUPAC Name2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CNCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H44N2O5S/c1-16(4-7-22(29)27-12-13-33(30,31)32)18-5-6-19-23-20(8-9-25(18,19)3)24(2)10-11-26-15-17(24)14-21(23)28/h16-21,23,26,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)/t16-,17-,18-,19+,20+,21?,23+,24+,25-/m1/s1
InChIKeyIYVYMBYQSGJONS-QUGGYAEGSA-N
XLogP2.85
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.70
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid with MolForge

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Related Compounds

2-[[(4S)-4-[(3R,5S,7R,8R,9S,10S,13R,14R,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]pentanoyl]amino]ethanesulfonic acid
CID 162920963
2-[[(4R)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-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]pentanoyl]amino]ethanesulfonic acid
CID 124864783
2-[[(4S)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,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]pentanoyl]amino]ethanesulfonic acid
CID 99566474
2-[4-[(5S,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]pentanoylamino]ethanesulfonic acid
CID 5321636
2-[4-[(3R,5S,7S,8R,9S,10S,13R,14S,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]pentanoylamino]ethanesulfonic acid
CID 134607013
2-[[(4R)-4-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,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]-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 121245682
2-[[(4R)-4-[(3R,5S,7S,8S,9R,10S,13R,14S,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]pentanoyl]amino]ethanesulfonic acid
CID 26339667
2-[[(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,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]pentanoyl]amino]ethanesulfonic acid
CID 130433232
2-[[(4S)-4-[(3S,10R,13S,17S)-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]pentanoyl]amino]ethanesulfonic acid
CID 133109147
Taurochenodeoxycholic acid sodium
CID 6331433
2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-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 121245602
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid (CID 170606981) is 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid is C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CNCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid?
The InChIKey is IYVYMBYQSGJONS-QUGGYAEGSA-N. The full InChI is InChI=1S/C25H44N2O5S/c1-16(4-7-22(29)27-12-13-33(30,31)32)18-5-6-19-23-20(8-9-25(18,19)3)24(2)10-11-26-15-17(24)14-21(23)28/h16-21,23,26,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)/t16-,17-,18-,19+,20+,21?,23+,24+,25-/m1/s1.
What are the key properties of 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid?
2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid has a molecular weight of 484.70 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 170606981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).