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

C25H42O5 — CID 139325736

IUPAC(4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(CCC(=O)O)C1[C@@H](C)CC2C3C(O)CC4CC(O)CCC4(C)C3C[C@@H](O)C21C
InChIInChI=1S/C25H42O5/c1-13(5-6-21(29)30)23-14(2)9-18-22-17(12-20(28)25(18,23)4)24(3)8-7-16(26)10-15(24)11-19(22)27/h13-20,22-23,26-28H,5-12H2,1-4H3,(H,29,30)/t13?,14-,15?,16?,17?,18?,19?,20+,22?,23?,24?,25?/m0/s1
InChIKeyROJLXRCJRIMSOM-FGBRQCOSSA-N
MW422.61 g/mol
LogP3.69
Rot. Bonds4

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

(4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 139325736) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID139325736
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(CCC(=O)O)C1[C@@H](C)CC2C3C(O)CC4CC(O)CCC4(C)C3C[C@@H](O)C21C
InChIInChI=1S/C25H42O5/c1-13(5-6-21(29)30)23-14(2)9-18-22-17(12-20(28)25(18,23)4)24(3)8-7-16(26)10-15(24)11-19(22)27/h13-20,22-23,26-28H,5-12H2,1-4H3,(H,29,30)/t13?,14-,15?,16?,17?,18?,19?,20+,22?,23?,24?,25?/m0/s1
InChIKeyROJLXRCJRIMSOM-FGBRQCOSSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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
(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,7R,8R,9S,10S,13S,14S,16S,17R)-3,7,16-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 10873253
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-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 5283886
(4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121474274
bis(pentane-2,4-dione);bis((4R)-4-[(3R,5S,7R,8R,9S,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 139145789

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-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 139325736) is (4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(CCC(=O)O)C1[C@@H](C)CC2C3C(O)CC4CC(O)CCC4(C)C3C[C@@H](O)C21C.
What is the InChIKey of (4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is ROJLXRCJRIMSOM-FGBRQCOSSA-N. The full InChI is InChI=1S/C25H42O5/c1-13(5-6-21(29)30)23-14(2)9-18-22-17(12-20(28)25(18,23)4)24(3)8-7-16(26)10-15(24)11-19(22)27/h13-20,22-23,26-28H,5-12H2,1-4H3,(H,29,30)/t13?,14-,15?,16?,17?,18?,19?,20+,22?,23?,24?,25?/m0/s1.
What are the key properties of (4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 422.61 g/mol, XLogP of 3.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 139325736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).