2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid

C30H53NO6S — CID 158819944

IUPAC2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid
SMILESCC(C)CN(CCS(=O)(=O)O)C(=O)CCC(C)C1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C30H53NO6S/c1-19(2)18-31(14-15-38(35,36)37)27(34)9-6-20(3)23-7-8-24-28-25(11-13-30(23,24)5)29(4)12-10-22(32)16-21(29)17-26(28)33/h19-26,28,32-33H,6-18H2,1-5H3,(H,35,36,37)/t20?,21-,22+,23?,24?,25?,26?,28?,29-,30+/m0/s1
InChIKeyPRVYZZOYQWAQPL-IOENNPPPSA-N
MW555.82 g/mol
LogP4.77
Rot. Bonds9

About 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid

2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid (PubChem CID 158819944) has the molecular formula C30H53NO6S and a molecular weight of 555.82 g/mol. Its IUPAC name is 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid
PubChem CID158819944
Molecular FormulaC30H53NO6S
Molecular Weight555.82 g/mol
Exact Mass555.36
IUPAC Name2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid
SMILESCC(C)CN(CCS(=O)(=O)O)C(=O)CCC(C)C1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C30H53NO6S/c1-19(2)18-31(14-15-38(35,36)37)27(34)9-6-20(3)23-7-8-24-28-25(11-13-30(23,24)5)29(4)12-10-22(32)16-21(29)17-26(28)33/h19-26,28,32-33H,6-18H2,1-5H3,(H,35,36,37)/t20?,21-,22+,23?,24?,25?,26?,28?,29-,30+/m0/s1
InChIKeyPRVYZZOYQWAQPL-IOENNPPPSA-N
XLogP4.77
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.82
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid with MolForge

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Related Compounds

2-[cyclohexyl-[4-[(3R,5S,10S,13R)-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 159278852
(4R)-4-[(3R,5S,7S,8R,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]pentane-1-sulfonic acid
CID 126970627
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-[[(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-[[(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-[(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-[(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-[2-hydroxyethyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]pentanoyl]amino]ethanesulfonic acid
CID 172517507

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid (CID 158819944) is 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid is CC(C)CN(CCS(=O)(=O)O)C(=O)CCC(C)C1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid?
The InChIKey is PRVYZZOYQWAQPL-IOENNPPPSA-N. The full InChI is InChI=1S/C30H53NO6S/c1-19(2)18-31(14-15-38(35,36)37)27(34)9-6-20(3)23-7-8-24-28-25(11-13-30(23,24)5)29(4)12-10-22(32)16-21(29)17-26(28)33/h19-26,28,32-33H,6-18H2,1-5H3,(H,35,36,37)/t20?,21-,22+,23?,24?,25?,26?,28?,29-,30+/m0/s1.
What are the key properties of 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid?
2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid has a molecular weight of 555.82 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,5S,10S,13R)-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-(2-methylpropyl)amino]ethanesulfonic acid is sourced from PubChem (CID 158819944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).