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

C25H42O4 — CID 170205105

IUPAC(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)C1CC[C@H]2[C@@]3(C)[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O
InChIInChI=1S/C25H42O4/c1-15(5-8-22(28)29)18-6-7-19-24(18,3)12-10-20-23(2)11-9-17(26)13-16(23)14-21(27)25(19,20)4/h15-21,26-27H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17-,18?,19-,20-,21+,23+,24-,25+/m1/s1
InChIKeyFSLZDHOVMLLNRB-VLAJIVLYSA-N
MW406.61 g/mol
LogP4.87
Rot. Bonds4

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

(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 170205105) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID170205105
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)C1CC[C@H]2[C@@]3(C)[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O
InChIInChI=1S/C25H42O4/c1-15(5-8-22(28)29)18-6-7-19-24(18,3)12-10-20-23(2)11-9-17(26)13-16(23)14-21(27)25(19,20)4/h15-21,26-27H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17-,18?,19-,20-,21+,23+,24-,25+/m1/s1
InChIKeyFSLZDHOVMLLNRB-VLAJIVLYSA-N
XLogP4.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4R)-4-[(3R,5R,10S,13R)-3-hydroxy-7,10,13-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 130196588
(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,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]pentanoic acid
CID 5283872
4-[(5S,7S,10S,13R,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]pentanoic acid
CID 122644681
(4S)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17S)-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]pentanoic acid
CID 124906683
4-[(12R)-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]pentanoic acid
CID 168841990
(4R)-4-[(3R,5S,7R,8R,9R,10S,12R,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]pentanoic acid
CID 163059393
4-[(3R,5S,10S,12S,13R,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]pentanoic acid
CID 45114537
(4R)-4-[(3R,7R,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]pentanoic acid
CID 70824975
(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, sodium salt
CID 66579015
(4R)-4-[(3R,5S,7S,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]pentanoic acid
CID 162953595
(4S)-4-[(3R,5R,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]pentanoic acid
CID 94828523
(4R)-4-[(3S,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]pentanoic acid
CID 173051077

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 170205105) is (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)C1CC[C@H]2[C@@]3(C)[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O.
What is the InChIKey of (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is FSLZDHOVMLLNRB-VLAJIVLYSA-N. The full InChI is InChI=1S/C25H42O4/c1-15(5-8-22(28)29)18-6-7-19-24(18,3)12-10-20-23(2)11-9-17(26)13-16(23)14-21(27)25(19,20)4/h15-21,26-27H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17-,18?,19-,20-,21+,23+,24-,25+/m1/s1.
What are the key properties of (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 406.61 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 170205105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).