(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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

C34H48O6 — CID 51351491

IUPAC(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cc5ccc(CC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H48O6/c1-21(4-13-30(35)36)27-11-12-28-26-10-9-24-20-25(14-16-33(24,2)29(26)15-17-34(27,28)3)40-32(39)19-23-7-5-22(6-8-23)18-31(37)38/h5-8,21,24-29H,4,9-20H2,1-3H3,(H,35,36)(H,37,38)/t21-,24-,25-,26+,27-,28+,29+,33+,34-/m1/s1
InChIKeyMWPNOZUYGBMLKO-UQKKKMOBSA-N
MW552.75 g/mol
LogP6.93
Rot. Bonds9

About (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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 (PubChem CID 51351491) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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
PubChem CID51351491
Molecular FormulaC34H48O6
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cc5ccc(CC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H48O6/c1-21(4-13-30(35)36)27-11-12-28-26-10-9-24-20-25(14-16-33(24,2)29(26)15-17-34(27,28)3)40-32(39)19-23-7-5-22(6-8-23)18-31(37)38/h5-8,21,24-29H,4,9-20H2,1-3H3,(H,35,36)(H,37,38)/t21-,24-,25-,26+,27-,28+,29+,33+,34-/m1/s1
InChIKeyMWPNOZUYGBMLKO-UQKKKMOBSA-N
XLogP6.93
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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?
The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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 51351491) is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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.
What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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?
The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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 is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cc5ccc(CC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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?
The InChIKey is MWPNOZUYGBMLKO-UQKKKMOBSA-N. The full InChI is InChI=1S/C34H48O6/c1-21(4-13-30(35)36)27-11-12-28-26-10-9-24-20-25(14-16-33(24,2)29(26)15-17-34(27,28)3)40-32(39)19-23-7-5-22(6-8-23)18-31(37)38/h5-8,21,24-29H,4,9-20H2,1-3H3,(H,35,36)(H,37,38)/t21-,24-,25-,26+,27-,28+,29+,33+,34-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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?
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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 has a molecular weight of 552.75 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-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 is sourced from PubChem (CID 51351491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).