2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

C27H48N2O5S — CID 170075695

IUPAC2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)CC4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48N2O5S/c1-17(5-6-23(31)29-13-14-35(32,33)34)20-8-12-27(4)24-21(9-11-26(20,27)3)25(2)10-7-19(28)15-18(25)16-22(24)30/h17-22,24,30H,5-16,28H2,1-4H3,(H,29,31)(H,32,33,34)/t17-,18?,19-,20-,21+,22+,24+,25+,26-,27+/m1/s1
InChIKeyCLDLJUJSRLCPAD-KUWKPTKPSA-N
MW512.76 g/mol
LogP3.75
Rot. Bonds7

About 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (PubChem CID 170075695) has the molecular formula C27H48N2O5S and a molecular weight of 512.76 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
PubChem CID170075695
Molecular FormulaC27H48N2O5S
Molecular Weight512.76 g/mol
Exact Mass512.33
IUPAC Name2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)CC4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48N2O5S/c1-17(5-6-23(31)29-13-14-35(32,33)34)20-8-12-27(4)24-21(9-11-26(20,27)3)25(2)10-7-19(28)15-18(25)16-22(24)30/h17-22,24,30H,5-16,28H2,1-4H3,(H,29,31)(H,32,33,34)/t17-,18?,19-,20-,21+,22+,24+,25+,26-,27+/m1/s1
InChIKeyCLDLJUJSRLCPAD-KUWKPTKPSA-N
XLogP3.75
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.76
LogP ≤ 53.75
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-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-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-[[(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-[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-[(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-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (CID 170075695) is 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)CC4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The InChIKey is CLDLJUJSRLCPAD-KUWKPTKPSA-N. The full InChI is InChI=1S/C27H48N2O5S/c1-17(5-6-23(31)29-13-14-35(32,33)34)20-8-12-27(4)24-21(9-11-26(20,27)3)25(2)10-7-19(28)15-18(25)16-22(24)30/h17-22,24,30H,5-16,28H2,1-4H3,(H,29,31)(H,32,33,34)/t17-,18?,19-,20-,21+,22+,24+,25+,26-,27+/m1/s1.
What are the key properties of 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid has a molecular weight of 512.76 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 170075695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).