7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid

C35H49NO5 — CID 153294524

IUPAC7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ccc5cc(C(=O)O)cnc5c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H49NO5/c1-5-25-29-17-23(37)10-13-35(29,4)28-11-14-34(3)26(8-9-27(34)31(28)32(25)38)20(2)12-15-41-24-7-6-21-16-22(33(39)40)19-36-30(21)18-24/h6-7,16,18-20,23,25-29,31-32,37-38H,5,8-15,17H2,1-4H3,(H,39,40)/t20-,23-,25-,26-,27+,28+,29+,31+,32-,34-,35-/m1/s1
InChIKeyKZSPGIIULKXASM-GLARZLBGSA-N
MW563.78 g/mol
LogP6.96
Rot. Bonds7

About 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid

7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid (PubChem CID 153294524) has the molecular formula C35H49NO5 and a molecular weight of 563.78 g/mol. Its IUPAC name is 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid
PubChem CID153294524
Molecular FormulaC35H49NO5
Molecular Weight563.78 g/mol
Exact Mass563.36
IUPAC Name7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ccc5cc(C(=O)O)cnc5c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H49NO5/c1-5-25-29-17-23(37)10-13-35(29,4)28-11-14-34(3)26(8-9-27(34)31(28)32(25)38)20(2)12-15-41-24-7-6-21-16-22(33(39)40)19-36-30(21)18-24/h6-7,16,18-20,23,25-29,31-32,37-38H,5,8-15,17H2,1-4H3,(H,39,40)/t20-,23-,25-,26-,27+,28+,29+,31+,32-,34-,35-/m1/s1
InChIKeyKZSPGIIULKXASM-GLARZLBGSA-N
XLogP6.96
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinazoline-2-carboxylic acid
CID 153294508
5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]-1,3-oxazole-2-carboxylic acid
CID 152785617
[(3R)-3-[(3R,6R,7R,8R,9S,14S,17R)-6-ethyl-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]butyl] carbamate
CID 122596527
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butyl] 3-phenylpropanoate
CID 146685153
CID 159492989
CID 159492989
(4R)-4-[(3R,5S,6R,7R,9S,10S,13R,14S)-6-ethyl-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 155982224
(4R)-4-[(3R,6R,10S,13R)-6-ethyl-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 130449914
(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-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 121428866
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-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 129126625
(4R)-4-[(3R,5S,6S,7S,10S,13R)-6-ethyl-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 164776649
(4R)-4-[(6R,7R,10S,13R)-6-ethyl-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 25217836
[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-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]butyl] 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 122596521

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid?
The IUPAC name of 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid (CID 153294524) is 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ccc5cc(C(=O)O)cnc5c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid?
The InChIKey is KZSPGIIULKXASM-GLARZLBGSA-N. The full InChI is InChI=1S/C35H49NO5/c1-5-25-29-17-23(37)10-13-35(29,4)28-11-14-34(3)26(8-9-27(34)31(28)32(25)38)20(2)12-15-41-24-7-6-21-16-22(33(39)40)19-36-30(21)18-24/h6-7,16,18-20,23,25-29,31-32,37-38H,5,8-15,17H2,1-4H3,(H,39,40)/t20-,23-,25-,26-,27+,28+,29+,31+,32-,34-,35-/m1/s1.
What are the key properties of 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid?
7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid has a molecular weight of 563.78 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butoxy]quinoline-3-carboxylic acid is sourced from PubChem (CID 153294524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).