(3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid

C26H40O6 — CID 11888270

IUPAC(3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid
SMILESC[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](C(=O)O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H40O6/c1-14(4-7-21(27)28)18-5-6-19-22-17(24(31)32)13-16-12-15(23(29)30)8-10-25(16,2)20(22)9-11-26(18,19)3/h14-20,22H,4-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)/t14-,15+,16-,17+,18+,19+,20-,22+,25-,26+/m0/s1
InChIKeyXFIVUTDYPVXBJS-DIQHVOKLSA-N
MW448.60 g/mol
LogP5.16
Rot. Bonds6

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

(3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid (PubChem CID 11888270) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid.

Molecular Properties

Compound Name(3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid
PubChem CID11888270
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid
SMILESC[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](C(=O)O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H40O6/c1-14(4-7-21(27)28)18-5-6-19-22-17(24(31)32)13-16-12-15(23(29)30)8-10-25(16,2)20(22)9-11-26(18,19)3/h14-20,22H,4-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)/t14-,15+,16-,17+,18+,19+,20-,22+,25-,26+/m0/s1
InChIKeyXFIVUTDYPVXBJS-DIQHVOKLSA-N
XLogP5.16
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic 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-[(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
(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
4-[(5R,8R,9R,10R,13S,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]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,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]pentanoic acid
CID 138107681
(4R)-4-[(3S,7S,8S,9R,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]pentanoic acid
CID 90877147
(4R)-4-[(3S,7S,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 168845547
4-[(5S,8S,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 134225134
(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
(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]pentanoic acid
CID 54285959
4-[(3R,5S,7S,8R,9S,10S,13R,14S)-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 126672054
(4R)-4-[(2S,3S,5R,7R,8R,9S,10S,13R,14S,17R)-2,3,7-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 5283847

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid?
The IUPAC name of (3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid (CID 11888270) is (3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid.
What is the SMILES notation for (3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid?
The canonical SMILES for (3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid is C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](C(=O)O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid?
The InChIKey is XFIVUTDYPVXBJS-DIQHVOKLSA-N. The full InChI is InChI=1S/C26H40O6/c1-14(4-7-21(27)28)18-5-6-19-22-17(24(31)32)13-16-12-15(23(29)30)8-10-25(16,2)20(22)9-11-26(18,19)3/h14-20,22H,4-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)/t14-,15+,16-,17+,18+,19+,20-,22+,25-,26+/m0/s1.
What are the key properties of (3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid?
(3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid has a molecular weight of 448.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid is sourced from PubChem (CID 11888270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).