4-[[[(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]carbonylamino]methyl]benzoic acid

C34H51NO6 — CID 122593106

IUPAC4-[[[(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]carbonylamino]methyl]benzoic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NCc4ccc(C(=O)O)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C34H51NO6/c1-5-24-28-18-23(36)12-15-34(28,4)27-13-16-33(3)25(10-11-26(33)29(27)30(24)37)20(2)14-17-41-32(40)35-19-21-6-8-22(9-7-21)31(38)39/h6-9,20,23-30,36-37H,5,10-19H2,1-4H3,(H,35,40)(H,38,39)/t20-,23-,24-,25-,26+,27+,28+,29+,30-,33-,34-/m1/s1
InChIKeyFYQGFTGFSGWFOO-FJGGZSFDSA-N
MW569.78 g/mol
LogP6.26
Rot. Bonds8

About 4-[[[(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]carbonylamino]methyl]benzoic acid

4-[[[(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]carbonylamino]methyl]benzoic acid (PubChem CID 122593106) has the molecular formula C34H51NO6 and a molecular weight of 569.78 g/mol. Its IUPAC name is 4-[[[(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]carbonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(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]carbonylamino]methyl]benzoic acid
PubChem CID122593106
Molecular FormulaC34H51NO6
Molecular Weight569.78 g/mol
Exact Mass569.37
IUPAC Name4-[[[(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]carbonylamino]methyl]benzoic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NCc4ccc(C(=O)O)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C34H51NO6/c1-5-24-28-18-23(36)12-15-34(28,4)27-13-16-33(3)25(10-11-26(33)29(27)30(24)37)20(2)14-17-41-32(40)35-19-21-6-8-22(9-7-21)31(38)39/h6-9,20,23-30,36-37H,5,10-19H2,1-4H3,(H,35,40)(H,38,39)/t20-,23-,24-,25-,26+,27+,28+,29+,30-,33-,34-/m1/s1
InChIKeyFYQGFTGFSGWFOO-FJGGZSFDSA-N
XLogP6.26
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.78
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[[(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]carbonylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[(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]carbonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(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]carbonylamino]methyl]benzoic acid (CID 122593106) is 4-[[[(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]carbonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(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]carbonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(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]carbonylamino]methyl]benzoic acid is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NCc4ccc(C(=O)O)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 4-[[[(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]carbonylamino]methyl]benzoic acid?
The InChIKey is FYQGFTGFSGWFOO-FJGGZSFDSA-N. The full InChI is InChI=1S/C34H51NO6/c1-5-24-28-18-23(36)12-15-34(28,4)27-13-16-33(3)25(10-11-26(33)29(27)30(24)37)20(2)14-17-41-32(40)35-19-21-6-8-22(9-7-21)31(38)39/h6-9,20,23-30,36-37H,5,10-19H2,1-4H3,(H,35,40)(H,38,39)/t20-,23-,24-,25-,26+,27+,28+,29+,30-,33-,34-/m1/s1.
What are the key properties of 4-[[[(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]carbonylamino]methyl]benzoic acid?
4-[[[(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]carbonylamino]methyl]benzoic acid has a molecular weight of 569.78 g/mol, XLogP of 6.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(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]carbonylamino]methyl]benzoic acid is sourced from PubChem (CID 122593106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).