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

C29H51NO7S — CID 162370949

IUPAC2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC[C@@H](C)C1CCC2C3C(O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)C3CC[C@@]21C)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(10-11-28(21,22)3)29(4)19(15-24(26)32)14-20(31)16-25(29)33/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/t17-,18-,19+,20+,21?,22?,23?,24?,25-,26?,28-,29+/m1/s1
InChIKeyGEKBRICZVLQPMG-QIIAVMNPSA-N
MW557.79 g/mol
LogP3.39
Rot. Bonds9

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

2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid (PubChem CID 162370949) has the molecular formula C29H51NO7S and a molecular weight of 557.79 g/mol. Its IUPAC name is 2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid
PubChem CID162370949
Molecular FormulaC29H51NO7S
Molecular Weight557.79 g/mol
Exact Mass557.34
IUPAC Name2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC[C@@H](C)C1CCC2C3C(O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)C3CC[C@@]21C)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(10-11-28(21,22)3)29(4)19(15-24(26)32)14-20(31)16-25(29)33/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/t17-,18-,19+,20+,21?,22?,23?,24?,25-,26?,28-,29+/m1/s1
InChIKeyGEKBRICZVLQPMG-QIIAVMNPSA-N
XLogP3.39
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.79
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid with MolForge

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Related Compounds

2-[[6-(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)-2-methylheptanoyl]amino]ethanesulfonic acid
CID 74819567
2-[[(2R,4R)-4-[(3R,7R,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]-2-methylpentanoyl]amino]ethanesulfonic acid
CID 25000620
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
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-[(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-[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-[(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
Taurochenodeoxycholic acid sodium
CID 6331433
(4R)-4-[(1S,3S,5S,7R,8S,9S,10S,13R,14R,17R)-1,3,7-trihydroxy-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 162929814

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid (CID 162370949) is 2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid is C[C@H](CCC[C@@H](C)C1CCC2C3C(O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)C3CC[C@@]21C)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid?
The InChIKey is GEKBRICZVLQPMG-QIIAVMNPSA-N. The full InChI is InChI=1S/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(10-11-28(21,22)3)29(4)19(15-24(26)32)14-20(31)16-25(29)33/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/t17-,18-,19+,20+,21?,22?,23?,24?,25-,26?,28-,29+/m1/s1.
What are the key properties of 2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid?
2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid has a molecular weight of 557.79 g/mol, XLogP of 3.39, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,6R)-2-methyl-6-[(1R,3S,5S,10S,13R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 162370949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).