(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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

C31H52O7 — CID 155454208

IUPAC(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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
SMILESCOCCOCCOCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIInChI=1S/C31H52O7/c1-21(5-10-28(32)33)25-8-9-26-24-7-6-22-19-23(38-29(34)20-37-18-17-36-16-15-35-4)11-13-30(22,2)27(24)12-14-31(25,26)3/h21-27H,5-20H2,1-4H3,(H,32,33)/t21-,22-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyVJSAQMADFCQAMK-NKFUBTFUSA-N
MW536.75 g/mol
LogP5.74
Rot. Bonds13

About (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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 155454208) has the molecular formula C31H52O7 and a molecular weight of 536.75 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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 CID155454208
Molecular FormulaC31H52O7
Molecular Weight536.75 g/mol
Exact Mass536.37
IUPAC Name(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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
SMILESCOCCOCCOCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIInChI=1S/C31H52O7/c1-21(5-10-28(32)33)25-8-9-26-24-7-6-22-19-23(38-29(34)20-37-18-17-36-16-15-35-4)11-13-30(22,2)27(24)12-14-31(25,26)3/h21-27H,5-20H2,1-4H3,(H,32,33)/t21-,22-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyVJSAQMADFCQAMK-NKFUBTFUSA-N
XLogP5.74
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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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Related Compounds

(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-methoxyethoxy)-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 155454248
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-methoxy-2-(methoxymethyl)propanoyl]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 155454268
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-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 155454665
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]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 69298113
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 156857608
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(4-methoxy-4-oxobutoxy)-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 155454246
(6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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]heptanoic acid
CID 126641235
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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 155454183
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-fluoroethoxy)-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 155454178
ethane;(4R)-4-[(3R,17R)-3-formyloxy-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;methane
CID 167510356
4-[[(10S,13R)-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 25008090
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(Z)-octadec-9-enoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11534706

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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 155454208) is (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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 COCCOCCOCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1.
What is the InChIKey of (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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 VJSAQMADFCQAMK-NKFUBTFUSA-N. The full InChI is InChI=1S/C31H52O7/c1-21(5-10-28(32)33)25-8-9-26-24-7-6-22-19-23(38-29(34)20-37-18-17-36-16-15-35-4)11-13-30(22,2)27(24)12-14-31(25,26)3/h21-27H,5-20H2,1-4H3,(H,32,33)/t21-,22-,23+,24+,25-,26+,27+,30+,31-/m1/s1.
What are the key properties of (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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 536.75 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]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 155454208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).