sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate

C26H41NaO5 — CID 140618130

IUPACsodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate
SMILESCC(=O)OC1C[C@@H]2C[C@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)[O-])C12.[Na+]
InChIInChI=1S/C26H42O5.Na/c1-15(5-8-23(29)30)19-6-7-20-24-21(10-12-26(19,20)4)25(3)11-9-18(28)13-17(25)14-22(24)31-16(2)27;/h15,17-22,24,28H,5-14H2,1-4H3,(H,29,30);/q;+1/p-1/t15-,17+,18-,19-,20?,21?,22?,24?,25+,26-;/m1./s1
InChIKeyDCXORMFNGMPZFU-FFWYMJGMSA-M
MW456.60 g/mol
LogP0.72
Rot. Bonds5

About sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate

sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate (PubChem CID 140618130) has the molecular formula C26H41NaO5 and a molecular weight of 456.60 g/mol. Its IUPAC name is sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate.

Molecular Properties

Compound Namesodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate
PubChem CID140618130
Molecular FormulaC26H41NaO5
Molecular Weight456.60 g/mol
Exact Mass456.29
IUPAC Namesodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate
SMILESCC(=O)OC1C[C@@H]2C[C@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)[O-])C12.[Na+]
InChIInChI=1S/C26H42O5.Na/c1-15(5-8-23(29)30)19-6-7-20-24-21(10-12-26(19,20)4)25(3)11-9-18(28)13-17(25)14-22(24)31-16(2)27;/h15,17-22,24,28H,5-14H2,1-4H3,(H,29,30);/q;+1/p-1/t15-,17+,18-,19-,20?,21?,22?,24?,25+,26-;/m1./s1
InChIKeyDCXORMFNGMPZFU-FFWYMJGMSA-M
XLogP0.72
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate with MolForge

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Related Compounds

methyl (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-7-acetyloxy-3-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]pentanoate
CID 125029686
[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 155358735
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
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
4-(3-hydroxy-7-methoxy-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 123214646
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-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]pentanoate
CID 20849034
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-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 21140625

Frequently Asked Questions

What is the IUPAC name of sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate?
The IUPAC name of sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate (CID 140618130) is sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate.
What is the SMILES notation for sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate?
The canonical SMILES for sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate is CC(=O)OC1C[C@@H]2C[C@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)[O-])C12.[Na+].
What is the InChIKey of sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate?
The InChIKey is DCXORMFNGMPZFU-FFWYMJGMSA-M. The full InChI is InChI=1S/C26H42O5.Na/c1-15(5-8-23(29)30)19-6-7-20-24-21(10-12-26(19,20)4)25(3)11-9-18(28)13-17(25)14-22(24)31-16(2)27;/h15,17-22,24,28H,5-14H2,1-4H3,(H,29,30);/q;+1/p-1/t15-,17+,18-,19-,20?,21?,22?,24?,25+,26-;/m1./s1.
What are the key properties of sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate?
sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate has a molecular weight of 456.60 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4R)-4-[(3R,5S,7R,10S,13R,17R)-7-acetyloxy-3-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]pentanoate is sourced from PubChem (CID 140618130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).