sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate

C27H42F2NNaO5 — CID 164703328

IUPACsodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate
SMILESC[C@H](CCC(=O)NCCC(=O)[O-])[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C.[Na+]
InChIInChI=1S/C27H43F2NO5.Na/c1-15(4-7-22(33)30-11-9-23(34)35)17-5-6-18-24-19(8-10-25(17,18)2)26(3)14-27(28,29)21(32)13-16(26)12-20(24)31;/h15-21,24,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35);/q;+1/p-1/t15-,16-,17-,18?,19?,20?,21-,24?,25-,26+;/m1./s1
InChIKeyCYLPWJQSPAUYOC-YGFIJOMHSA-M
MW521.62 g/mol
LogP-0.10
Rot. Bonds7

About sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate

sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate (PubChem CID 164703328) has the molecular formula C27H42F2NNaO5 and a molecular weight of 521.62 g/mol. Its IUPAC name is sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate
PubChem CID164703328
Molecular FormulaC27H42F2NNaO5
Molecular Weight521.62 g/mol
Exact Mass521.29
IUPAC Namesodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate
SMILESC[C@H](CCC(=O)NCCC(=O)[O-])[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C.[Na+]
InChIInChI=1S/C27H43F2NO5.Na/c1-15(4-7-22(33)30-11-9-23(34)35)17-5-6-18-24-19(8-10-25(17,18)2)26(3)14-27(28,29)21(32)13-16(26)12-20(24)31;/h15-21,24,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35);/q;+1/p-1/t15-,16-,17-,18?,19?,20?,21-,24?,25-,26+;/m1./s1
InChIKeyCYLPWJQSPAUYOC-YGFIJOMHSA-M
XLogP-0.10
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate with MolForge

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Related Compounds

2-[[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 163609805
sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate
CID 163895885
(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 163917101
sodium 2-[[(4R)-4-[(3R,5S,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]pentanoyl]amino]acetate
CID 91758819
sodium 4-[(3R,5S,7R,9S,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]pentanoate
CID 23679096
trisodium;tris((4R)-4-[(3S,7S,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]pentanoate)
CID 173325210
(4R)-4-[(3S,5R,7R,8S,9R,10S,13R,14S,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]pentanoate
CID 11865481
(4R)-4-[(3R,5R,7R,8R,9R,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]pentanoate
CID 11876176
(4S)-4-[(3R,5S,7R,8S,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]pentanoate
CID 11888325
2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 163749519
tris((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]pentanoate);iron(3+)
CID 22943229
Ursodeoxycholic Acid (sodium salt)
CID 171042915

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate?
The IUPAC name of sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate (CID 164703328) is sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate.
What is the SMILES notation for sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate?
The canonical SMILES for sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate is C[C@H](CCC(=O)NCCC(=O)[O-])[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C.[Na+].
What is the InChIKey of sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate?
The InChIKey is CYLPWJQSPAUYOC-YGFIJOMHSA-M. The full InChI is InChI=1S/C27H43F2NO5.Na/c1-15(4-7-22(33)30-11-9-23(34)35)17-5-6-18-24-19(8-10-25(17,18)2)26(3)14-27(28,29)21(32)13-16(26)12-20(24)31;/h15-21,24,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35);/q;+1/p-1/t15-,16-,17-,18?,19?,20?,21-,24?,25-,26+;/m1./s1.
What are the key properties of sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate?
sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate has a molecular weight of 521.62 g/mol, XLogP of -0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate is sourced from PubChem (CID 164703328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).