[(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate

C35H37NO9 — CID 130331577

IUPAC[(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C[C@H](n2cc(C(=O)c3ccc(OCc4ccccc4)cc3)c3c(C)cccc32)O[C@@H]1COC(C)O
InChIInChI=1S/C35H37NO9/c1-21-9-8-12-29-33(21)28(34(40)26-13-15-27(16-14-26)42-19-25-10-6-5-7-11-25)18-36(29)32-17-30(43-23(3)38)35(44-24(4)39)31(45-32)20-41-22(2)37/h5-16,18,22,30-32,35,37H,17,19-20H2,1-4H3/t22?,30-,31-,32-,35+/m1/s1
InChIKeyHSVGCZOQPWWBLB-QTSWSJMHSA-N
MW615.68 g/mol
LogP5.27
Rot. Bonds11

About [(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate

[(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate (PubChem CID 130331577) has the molecular formula C35H37NO9 and a molecular weight of 615.68 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate
PubChem CID130331577
Molecular FormulaC35H37NO9
Molecular Weight615.68 g/mol
Exact Mass615.25
IUPAC Name[(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C[C@H](n2cc(C(=O)c3ccc(OCc4ccccc4)cc3)c3c(C)cccc32)O[C@@H]1COC(C)O
InChIInChI=1S/C35H37NO9/c1-21-9-8-12-29-33(21)28(34(40)26-13-15-27(16-14-26)42-19-25-10-6-5-7-11-25)18-36(29)32-17-30(43-23(3)38)35(44-24(4)39)31(45-32)20-41-22(2)37/h5-16,18,22,30-32,35,37H,17,19-20H2,1-4H3/t22?,30-,31-,32-,35+/m1/s1
InChIKeyHSVGCZOQPWWBLB-QTSWSJMHSA-N
XLogP5.27
TPSA122.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-chlorobenzoyl)indol-1-yl]oxan-2-yl]methyl acetate
CID 67198660
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate
CID 11204782
3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
CID 18918906
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
CID 142513559
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032
[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71484265
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
[4-[1-(dimethylamino)ethoxy]phenyl]-(4-phenylmethoxyphenyl)methanone
CID 18988707
3-methyl-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
CID 146005137

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate (CID 130331577) is [(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)C[C@H](n2cc(C(=O)c3ccc(OCc4ccccc4)cc3)c3c(C)cccc32)O[C@@H]1COC(C)O.
What is the InChIKey of [(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate?
The InChIKey is HSVGCZOQPWWBLB-QTSWSJMHSA-N. The full InChI is InChI=1S/C35H37NO9/c1-21-9-8-12-29-33(21)28(34(40)26-13-15-27(16-14-26)42-19-25-10-6-5-7-11-25)18-36(29)32-17-30(43-23(3)38)35(44-24(4)39)31(45-32)20-41-22(2)37/h5-16,18,22,30-32,35,37H,17,19-20H2,1-4H3/t22?,30-,31-,32-,35+/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate?
[(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate has a molecular weight of 615.68 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate is sourced from PubChem (CID 130331577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).