4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid

C38H58O9 — CID 118110361

IUPAC4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid
SMILESCCC(C=C(C)[C@H](C[C@H](C[C@H](O)C(C)(C)c1cccc(CCCC(=O)O)c1)OC)OCc1ccc(OC)cc1)COCOCCOC
InChIInChI=1S/C38H58O9/c1-8-29(25-46-27-45-20-19-42-5)21-28(2)35(47-26-31-15-17-33(43-6)18-16-31)23-34(44-7)24-36(39)38(3,4)32-13-9-11-30(22-32)12-10-14-37(40)41/h9,11,13,15-18,21-22,29,34-36,39H,8,10,12,14,19-20,23-27H2,1-7H3,(H,40,41)/t29?,34-,35+,36+/m1/s1
InChIKeyNVVLVRMTBCCJNT-BNWUSBJWSA-N
MW658.87 g/mol
LogP6.73
Rot. Bonds25

About 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid

4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid (PubChem CID 118110361) has the molecular formula C38H58O9 and a molecular weight of 658.87 g/mol. Its IUPAC name is 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid
PubChem CID118110361
Molecular FormulaC38H58O9
Molecular Weight658.87 g/mol
Exact Mass658.41
IUPAC Name4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid
SMILESCCC(C=C(C)[C@H](C[C@H](C[C@H](O)C(C)(C)c1cccc(CCCC(=O)O)c1)OC)OCc1ccc(OC)cc1)COCOCCOC
InChIInChI=1S/C38H58O9/c1-8-29(25-46-27-45-20-19-42-5)21-28(2)35(47-26-31-15-17-33(43-6)18-16-31)23-34(44-7)24-36(39)38(3,4)32-13-9-11-30(22-32)12-10-14-37(40)41/h9,11,13,15-18,21-22,29,34-36,39H,8,10,12,14,19-20,23-27H2,1-7H3,(H,40,41)/t29?,34-,35+,36+/m1/s1
InChIKeyNVVLVRMTBCCJNT-BNWUSBJWSA-N
XLogP6.73
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid with MolForge

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Related Compounds

(Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one
CID 118123345
[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate
CID 160567172
4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane
CID 144851266
ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid
CID 144851284
methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate
CID 140746917
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
4-[3-(1-methoxyethyl)phenyl]butanoic acid
CID 117108370
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
(4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol
CID 118123382
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol
CID 101494848
2-(4-tert-butylphenoxy)-N-[3-(3-methoxyphenyl)propyl]butanamide
CID 132657819

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid?
The IUPAC name of 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid (CID 118110361) is 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid is CCC(C=C(C)[C@H](C[C@H](C[C@H](O)C(C)(C)c1cccc(CCCC(=O)O)c1)OC)OCc1ccc(OC)cc1)COCOCCOC.
What is the InChIKey of 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid?
The InChIKey is NVVLVRMTBCCJNT-BNWUSBJWSA-N. The full InChI is InChI=1S/C38H58O9/c1-8-29(25-46-27-45-20-19-42-5)21-28(2)35(47-26-31-15-17-33(43-6)18-16-31)23-34(44-7)24-36(39)38(3,4)32-13-9-11-30(22-32)12-10-14-37(40)41/h9,11,13,15-18,21-22,29,34-36,39H,8,10,12,14,19-20,23-27H2,1-7H3,(H,40,41)/t29?,34-,35+,36+/m1/s1.
What are the key properties of 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid?
4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid has a molecular weight of 658.87 g/mol, XLogP of 6.73, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid is sourced from PubChem (CID 118110361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).