(2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid

C48H75FO16 — CID 11457286

IUPAC(2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid
SMILESCO[C@@H]1[C@@H](C)[C@@]2(O[C@H](C[C@@H]3O[C@](O)([C@@H](O)C(=O)O)[C@@H](C)[C@H](OC)[C@@]3(C)OC)C[C@@H](OC)[C@H]2C)O[C@]1(C)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@H]3OC(C)(O)C(C)C(OCc4ccc(F)cc4)[C@@H]3C)O2)O1
InChIInChI=1S/C48H75FO16/c1-24-38(59-23-29-13-15-30(49)16-14-29)26(3)46(8,53)64-39(24)34-18-17-32(60-34)33-19-20-36(61-33)45(7)42(57-11)28(5)48(65-45)25(2)35(55-9)21-31(62-48)22-37-44(6,58-12)41(56-10)27(4)47(54,63-37)40(50)43(51)52/h13-16,24-28,31-42,50,53-54H,17-23H2,1-12H3,(H,51,52)/t24-,25+,26?,27-,28+,31-,32+,33-,34+,35+,36+,37-,38?,39-,40-,41-,42+,44-,45+,46?,47-,48-/m0/s1
InChIKeyPYNFIQGXNSTKTP-ZVWNFCORSA-N
MW927.11 g/mol
LogP4.74
Rot. Bonds14

About (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid

(2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid (PubChem CID 11457286) has the molecular formula C48H75FO16 and a molecular weight of 927.11 g/mol. Its IUPAC name is (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid
PubChem CID11457286
Molecular FormulaC48H75FO16
Molecular Weight927.11 g/mol
Exact Mass926.50
IUPAC Name(2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid
SMILESCO[C@@H]1[C@@H](C)[C@@]2(O[C@H](C[C@@H]3O[C@](O)([C@@H](O)C(=O)O)[C@@H](C)[C@H](OC)[C@@]3(C)OC)C[C@@H](OC)[C@H]2C)O[C@]1(C)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@H]3OC(C)(O)C(C)C(OCc4ccc(F)cc4)[C@@H]3C)O2)O1
InChIInChI=1S/C48H75FO16/c1-24-38(59-23-29-13-15-30(49)16-14-29)26(3)46(8,53)64-39(24)34-18-17-32(60-34)33-19-20-36(61-33)45(7)42(57-11)28(5)48(65-45)25(2)35(55-9)21-31(62-48)22-37-44(6,58-12)41(56-10)27(4)47(54,63-37)40(50)43(51)52/h13-16,24-28,31-42,50,53-54H,17-23H2,1-12H3,(H,51,52)/t24-,25+,26?,27-,28+,31-,32+,33-,34+,35+,36+,37-,38?,39-,40-,41-,42+,44-,45+,46?,47-,48-/m0/s1
InChIKeyPYNFIQGXNSTKTP-ZVWNFCORSA-N
XLogP4.74
TPSA199.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.11
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid with MolForge

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Launch Full Analysis

Related Compounds

Soraphen A
CID 5281897
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
disodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-[4-[[(3S,5S,7R,9S,10S,12R,15R)-9-[(3R,5S,6S,7S)-7-[(2R,3S,6R)-6-[(1R)-1-carboxylatopropyl]-3-methyloxan-2-yl]-6-hydroxy-5-methyl-4-oxooctan-3-yl]-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-15-yl]oxycarbonyl]benzoyl]oxy-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 132577037
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
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
(1R,2S,5S,10S,11R,14S,15S,16S,17S,18R,E)-1,17-Dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 129738
(1S,2S,3E,5R,6S,11S,14S,15S,16S,17R,18R)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one
CID 4488322
(1S,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 58092550
(1R,2S,5S,10S,11R,12E,14S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 143762910

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid (CID 11457286) is (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid is CO[C@@H]1[C@@H](C)[C@@]2(O[C@H](C[C@@H]3O[C@](O)([C@@H](O)C(=O)O)[C@@H](C)[C@H](OC)[C@@]3(C)OC)C[C@@H](OC)[C@H]2C)O[C@]1(C)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@H]3OC(C)(O)C(C)C(OCc4ccc(F)cc4)[C@@H]3C)O2)O1.
What is the InChIKey of (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid?
The InChIKey is PYNFIQGXNSTKTP-ZVWNFCORSA-N. The full InChI is InChI=1S/C48H75FO16/c1-24-38(59-23-29-13-15-30(49)16-14-29)26(3)46(8,53)64-39(24)34-18-17-32(60-34)33-19-20-36(61-33)45(7)42(57-11)28(5)48(65-45)25(2)35(55-9)21-31(62-48)22-37-44(6,58-12)41(56-10)27(4)47(54,63-37)40(50)43(51)52/h13-16,24-28,31-42,50,53-54H,17-23H2,1-12H3,(H,51,52)/t24-,25+,26?,27-,28+,31-,32+,33-,34+,35+,36+,37-,38?,39-,40-,41-,42+,44-,45+,46?,47-,48-/m0/s1.
What are the key properties of (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid?
(2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid has a molecular weight of 927.11 g/mol, XLogP of 4.74, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 11457286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).