[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C35H49NO15 — CID 134831804

IUPAC[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESC=CCOC1C(NC(C)=O)[C@H](OCCC)O[C@@H](COCc2ccccc2)[C@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C35H49NO15/c1-8-15-43-31-28(36-20(3)37)34(44-16-9-2)49-26(18-42-17-25-13-11-10-12-14-25)29(31)51-35-33(48-24(7)41)32(47-23(6)40)30(46-22(5)39)27(50-35)19-45-21(4)38/h8,10-14,26-35H,1,9,15-19H2,2-7H3,(H,36,37)/t26-,27?,28?,29+,30-,31?,32?,33?,34+,35-/m0/s1
InChIKeyDKALRJLEXVVNAV-GYOBXMIKSA-N
MW723.77 g/mol
LogP1.90
Rot. Bonds18

About [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 134831804) has the molecular formula C35H49NO15 and a molecular weight of 723.77 g/mol. Its IUPAC name is [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID134831804
Molecular FormulaC35H49NO15
Molecular Weight723.77 g/mol
Exact Mass723.31
IUPAC Name[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESC=CCOC1C(NC(C)=O)[C@H](OCCC)O[C@@H](COCc2ccccc2)[C@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C35H49NO15/c1-8-15-43-31-28(36-20(3)37)34(44-16-9-2)49-26(18-42-17-25-13-11-10-12-14-25)29(31)51-35-33(48-24(7)41)32(47-23(6)40)30(46-22(5)39)27(50-35)19-45-21(4)38/h8,10-14,26-35H,1,9,15-19H2,2-7H3,(H,36,37)/t26-,27?,28?,29+,30-,31?,32?,33?,34+,35-/m0/s1
InChIKeyDKALRJLEXVVNAV-GYOBXMIKSA-N
XLogP1.90
TPSA189.68 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.77
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
CID 54580294
benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
CID 54585222
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 134831804) is [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is C=CCOC1C(NC(C)=O)[C@H](OCCC)O[C@@H](COCc2ccccc2)[C@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is DKALRJLEXVVNAV-GYOBXMIKSA-N. The full InChI is InChI=1S/C35H49NO15/c1-8-15-43-31-28(36-20(3)37)34(44-16-9-2)49-26(18-42-17-25-13-11-10-12-14-25)29(31)51-35-33(48-24(7)41)32(47-23(6)40)30(46-22(5)39)27(50-35)19-45-21(4)38/h8,10-14,26-35H,1,9,15-19H2,2-7H3,(H,36,37)/t26-,27?,28?,29+,30-,31?,32?,33?,34+,35-/m0/s1.
What are the key properties of [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 723.77 g/mol, XLogP of 1.90, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-4-prop-2-enoxy-6-propoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134831804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).