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

C24H37O5- — CID 177105522

IUPAC(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15?,16-,17+,18+,19?,22+,23+,24-/m1/s1
InChIKeyMIHNUBCEFJLAGN-SSUCLOBASA-M
MW405.56 g/mol
LogP2.32
Rot. Bonds4

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

(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 177105522) has the molecular formula C24H37O5- and a molecular weight of 405.56 g/mol. Its IUPAC name is (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID177105522
Molecular FormulaC24H37O5-
Molecular Weight405.56 g/mol
Exact Mass405.26
IUPAC Name(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15?,16-,17+,18+,19?,22+,23+,24-/m1/s1
InChIKeyMIHNUBCEFJLAGN-SSUCLOBASA-M
XLogP2.32
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 129106820
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 20825145
(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
(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
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
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
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
(4R)-4-[(3S,5S,7R,10S,13R)-3-amino-7-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10024268
potassium 4-(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)pentanoate
CID 23703298
(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 135057504

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 177105522) is (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is MIHNUBCEFJLAGN-SSUCLOBASA-M. The full InChI is InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15?,16-,17+,18+,19?,22+,23+,24-/m1/s1.
What are the key properties of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 405.56 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 177105522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).