[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate

C33H37NO12 — CID 155551774

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)CC2(O)C(=O)N(Cc3cccc(C)c3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H37NO12/c1-18-9-8-10-23(13-18)16-34-26-12-7-6-11-25(26)33(41,32(34)40)15-24(39)14-27-29(43-20(3)36)31(45-22(5)38)30(44-21(4)37)28(46-27)17-42-19(2)35/h6-13,27-31,41H,14-17H2,1-5H3/t27-,28+,29-,30+,31+,33?/m0/s1
InChIKeyLPFUMUHHEPUKCQ-YZJAFSEOSA-N
MW639.65 g/mol
LogP2.20
Rot. Bonds11

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate (PubChem CID 155551774) has the molecular formula C33H37NO12 and a molecular weight of 639.65 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate
PubChem CID155551774
Molecular FormulaC33H37NO12
Molecular Weight639.65 g/mol
Exact Mass639.23
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)CC2(O)C(=O)N(Cc3cccc(C)c3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H37NO12/c1-18-9-8-10-23(13-18)16-34-26-12-7-6-11-25(26)33(41,32(34)40)15-24(39)14-27-29(43-20(3)36)31(45-22(5)38)30(44-21(4)37)28(46-27)17-42-19(2)35/h6-13,27-31,41H,14-17H2,1-5H3/t27-,28+,29-,30+,31+,33?/m0/s1
InChIKeyLPFUMUHHEPUKCQ-YZJAFSEOSA-N
XLogP2.20
TPSA172.04 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate (CID 155551774) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CC(=O)CC2(O)C(=O)N(Cc3cccc(C)c3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate?
The InChIKey is LPFUMUHHEPUKCQ-YZJAFSEOSA-N. The full InChI is InChI=1S/C33H37NO12/c1-18-9-8-10-23(13-18)16-34-26-12-7-6-11-25(26)33(41,32(34)40)15-24(39)14-27-29(43-20(3)36)31(45-22(5)38)30(44-21(4)37)28(46-27)17-42-19(2)35/h6-13,27-31,41H,14-17H2,1-5H3/t27-,28+,29-,30+,31+,33?/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate has a molecular weight of 639.65 g/mol, XLogP of 2.20, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155551774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).