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

C24H38O3 — CID 54394111

IUPAC(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCC(=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H38O3/c1-15(4-11-22(26)27)19-9-10-20-18-8-6-16-5-7-17(25)14-24(16,3)21(18)12-13-23(19,20)2/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16?,18+,19-,20+,21+,23-,24+/m1/s1
InChIKeyVISLNSHQLHWOLA-ZRBVBBFMSA-N
MW374.57 g/mol
LogP5.72
Rot. Bonds4

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

(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 54394111) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID54394111
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCC(=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H38O3/c1-15(4-11-22(26)27)19-9-10-20-18-8-6-16-5-7-17(25)14-24(16,3)21(18)12-13-23(19,20)2/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16?,18+,19-,20+,21+,23-,24+/m1/s1
InChIKeyVISLNSHQLHWOLA-ZRBVBBFMSA-N
XLogP5.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7055678
4-[(5R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162477961
4-[(5S,10S,13R)-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 130392407
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-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]pentanoic acid
CID 53393619
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894
(4R)-4-[(3R,5S,8R,9R,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]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,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]pentanoic acid
CID 6604247
(4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54428162
(4R)-4-[(8R,9S,10S,13R,14S,17R)-2,2,3,3-tetrahydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67052817
azanium (4R)-4-[(3R,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]pentanoic acid
CID 102254573

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 54394111) is (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCC(=O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is VISLNSHQLHWOLA-ZRBVBBFMSA-N. The full InChI is InChI=1S/C24H38O3/c1-15(4-11-22(26)27)19-9-10-20-18-8-6-16-5-7-17(25)14-24(16,3)21(18)12-13-23(19,20)2/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16?,18+,19-,20+,21+,23-,24+/m1/s1.
What are the key properties of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 374.57 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 54394111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).