(2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H28F3NO10 — CID 156878939

IUPAC(2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1
InChIInChI=1S/C32H28F3NO10/c33-17-11-21-24(22(37)12-17)23(25(15-7-9-44-10-8-15)36(21)18-5-6-19(34)20(35)13-18)14-1-3-16(4-2-14)31(43)46-32-28(40)26(38)27(39)29(45-32)30(41)42/h1-6,11-13,15,26-29,32,37-40H,7-10H2,(H,41,42)/t26-,27-,28+,29-,32?/m0/s1
InChIKeyNTCYBOLCRQPDHX-UMCYHJSXSA-N
MW643.57 g/mol
LogP3.36
Rot. Bonds6

About (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 156878939) has the molecular formula C32H28F3NO10 and a molecular weight of 643.57 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID156878939
Molecular FormulaC32H28F3NO10
Molecular Weight643.57 g/mol
Exact Mass643.17
IUPAC Name(2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1
InChIInChI=1S/C32H28F3NO10/c33-17-11-21-24(22(37)12-17)23(25(15-7-9-44-10-8-15)36(21)18-5-6-19(34)20(35)13-18)14-1-3-16(4-2-14)31(43)46-32-28(40)26(38)27(39)29(45-32)30(41)42/h1-6,11-13,15,26-29,32,37-40H,7-10H2,(H,41,42)/t26-,27-,28+,29-,32?/m0/s1
InChIKeyNTCYBOLCRQPDHX-UMCYHJSXSA-N
XLogP3.36
TPSA167.91 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.57
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 156878939) is (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1.
What is the InChIKey of (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is NTCYBOLCRQPDHX-UMCYHJSXSA-N. The full InChI is InChI=1S/C32H28F3NO10/c33-17-11-21-24(22(37)12-17)23(25(15-7-9-44-10-8-15)36(21)18-5-6-19(34)20(35)13-18)14-1-3-16(4-2-14)31(43)46-32-28(40)26(38)27(39)29(45-32)30(41)42/h1-6,11-13,15,26-29,32,37-40H,7-10H2,(H,41,42)/t26-,27-,28+,29-,32?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 643.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156878939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).