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

C25H42O5 — CID 160518854

IUPAC(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3C(O)CC4C[C@H](O)CC[C@]4(C)[C@@]3(C)C[C@H](O)[C@]12C
InChIInChI=1S/C25H42O5/c1-14(5-8-21(29)30)17-6-7-18-22-19(27)12-15-11-16(26)9-10-23(15,2)24(22,3)13-20(28)25(17,18)4/h14-20,22,26-28H,5-13H2,1-4H3,(H,29,30)/t14-,15?,16-,17-,18+,19?,20+,22?,23+,24+,25-/m1/s1
InChIKeyYJIHZBYHOUSNJO-JTMWKNIPSA-N
MW422.61 g/mol
LogP3.84
Rot. Bonds4

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

(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 160518854) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID160518854
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3C(O)CC4C[C@H](O)CC[C@]4(C)[C@@]3(C)C[C@H](O)[C@]12C
InChIInChI=1S/C25H42O5/c1-14(5-8-21(29)30)17-6-7-18-22-19(27)12-15-11-16(26)9-10-23(15,2)24(22,3)13-20(28)25(17,18)4/h14-20,22,26-28H,5-13H2,1-4H3,(H,29,30)/t14-,15?,16-,17-,18+,19?,20+,22?,23+,24+,25-/m1/s1
InChIKeyYJIHZBYHOUSNJO-JTMWKNIPSA-N
XLogP3.84
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54043268
(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,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155453622
(4R)-4-[(3R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 118855414
4-[(3R,12S)-3,12-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 45358122

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 160518854) is (4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3C(O)CC4C[C@H](O)CC[C@]4(C)[C@@]3(C)C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is YJIHZBYHOUSNJO-JTMWKNIPSA-N. The full InChI is InChI=1S/C25H42O5/c1-14(5-8-21(29)30)17-6-7-18-22-19(27)12-15-11-16(26)9-10-23(15,2)24(22,3)13-20(28)25(17,18)4/h14-20,22,26-28H,5-13H2,1-4H3,(H,29,30)/t14-,15?,16-,17-,18+,19?,20+,22?,23+,24+,25-/m1/s1.
What are the key properties of (4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 422.61 g/mol, XLogP of 3.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 160518854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).