(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

C43H67FO11 — CID 10373067

IUPAC(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](OCc4ccc(F)cc4)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
InChIInChI=1S/C43H67FO11/c1-10-41(38-25(3)20-32(51-38)35-24(2)19-26(4)43(48,23-45)54-35)16-15-34(52-41)40(8)17-18-42(55-40)21-33(50-22-30-11-13-31(44)14-12-30)27(5)37(53-42)28(6)36(49-9)29(7)39(46)47/h11-14,24-29,32-38,45,48H,10,15-23H2,1-9H3,(H,46,47)/t24-,25-,26+,27+,28-,29-,32+,33-,34+,35-,36+,37-,38+,40-,41-,42+,43-/m0/s1
InChIKeyRLNVLIJUOLPPOD-WXHFQLHLSA-N
MW779.00 g/mol
LogP6.64
Rot. Bonds13

About (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid (PubChem CID 10373067) has the molecular formula C43H67FO11 and a molecular weight of 779.00 g/mol. Its IUPAC name is (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
PubChem CID10373067
Molecular FormulaC43H67FO11
Molecular Weight779.00 g/mol
Exact Mass778.47
IUPAC Name(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](OCc4ccc(F)cc4)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
InChIInChI=1S/C43H67FO11/c1-10-41(38-25(3)20-32(51-38)35-24(2)19-26(4)43(48,23-45)54-35)16-15-34(52-41)40(8)17-18-42(55-40)21-33(50-22-30-11-13-31(44)14-12-30)27(5)37(53-42)28(6)36(49-9)29(7)39(46)47/h11-14,24-29,32-38,45,48H,10,15-23H2,1-9H3,(H,46,47)/t24-,25-,26+,27+,28-,29-,32+,33-,34+,35-,36+,37-,38+,40-,41-,42+,43-/m0/s1
InChIKeyRLNVLIJUOLPPOD-WXHFQLHLSA-N
XLogP6.64
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Soraphen A
CID 5281897
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 11274239
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-11-[4-[3-(2-ethoxyethoxy)propyl]phenyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090914
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-[4-[(E)-tetradec-1-enyl]phenyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090915
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-11-[4-[(E)-oct-1-enyl]phenyl]-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090917
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-benzoyloxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 72736075
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15S)-15-benzoyloxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155531651
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15S)-15-benzoyloxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
CID 155531652
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15S)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-(4-fluorobenzoyl)oxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155567736
(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-Dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo(13.3.1)nonadec-12-en-3-one
CID 72725084
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155538545
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5R)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(benzoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-(hydroxymethyl)oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 168291312

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?
The IUPAC name of (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid (CID 10373067) is (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid.
What is the SMILES notation for (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?
The canonical SMILES for (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid is CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](OCc4ccc(F)cc4)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1.
What is the InChIKey of (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?
The InChIKey is RLNVLIJUOLPPOD-WXHFQLHLSA-N. The full InChI is InChI=1S/C43H67FO11/c1-10-41(38-25(3)20-32(51-38)35-24(2)19-26(4)43(48,23-45)54-35)16-15-34(52-41)40(8)17-18-42(55-40)21-33(50-22-30-11-13-31(44)14-12-30)27(5)37(53-42)28(6)36(49-9)29(7)39(46)47/h11-14,24-29,32-38,45,48H,10,15-23H2,1-9H3,(H,46,47)/t24-,25-,26+,27+,28-,29-,32+,33-,34+,35-,36+,37-,38+,40-,41-,42+,43-/m0/s1.
What are the key properties of (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid has a molecular weight of 779.00 g/mol, XLogP of 6.64, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid is sourced from PubChem (CID 10373067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).