methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate

C24H36N2O15 — CID 10841166

IUPACmethyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC)O[C@@H]2C(=O)OC)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1OC
InChIInChI=1S/C24H36N2O15/c1-9(27)25-13-16(38-12(4)30)18(20(22(32)35-7)40-23(13)36-8)39-24-14(26-10(2)28)15(37-11(3)29)17(33-5)19(41-24)21(31)34-6/h13-20,23-24H,1-8H3,(H,25,27)(H,26,28)/t13-,14-,15-,16-,17-,18-,19+,20+,23+,24+/m1/s1
InChIKeyJESUKDMDIWZMMQ-YAOUAMTLSA-N
MW592.55 g/mol
LogP-2.30
Rot. Bonds10

About methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate

methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate (PubChem CID 10841166) has the molecular formula C24H36N2O15 and a molecular weight of 592.55 g/mol. Its IUPAC name is methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate
PubChem CID10841166
Molecular FormulaC24H36N2O15
Molecular Weight592.55 g/mol
Exact Mass592.21
IUPAC Namemethyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC)O[C@@H]2C(=O)OC)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1OC
InChIInChI=1S/C24H36N2O15/c1-9(27)25-13-16(38-12(4)30)18(20(22(32)35-7)40-23(13)36-8)39-24-14(26-10(2)28)15(37-11(3)29)17(33-5)19(41-24)21(31)34-6/h13-20,23-24H,1-8H3,(H,25,27)(H,26,28)/t13-,14-,15-,16-,17-,18-,19+,20+,23+,24+/m1/s1
InChIKeyJESUKDMDIWZMMQ-YAOUAMTLSA-N
XLogP-2.30
TPSA209.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate 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

methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid
CID 122404185
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
(2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid
CID 56927893
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate
CID 16656269
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 4071440
methyl (2S,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 102262455
methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 71624021

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate (CID 10841166) is methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC)O[C@@H]2C(=O)OC)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1OC.
What is the InChIKey of methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate?
The InChIKey is JESUKDMDIWZMMQ-YAOUAMTLSA-N. The full InChI is InChI=1S/C24H36N2O15/c1-9(27)25-13-16(38-12(4)30)18(20(22(32)35-7)40-23(13)36-8)39-24-14(26-10(2)28)15(37-11(3)29)17(33-5)19(41-24)21(31)34-6/h13-20,23-24H,1-8H3,(H,25,27)(H,26,28)/t13-,14-,15-,16-,17-,18-,19+,20+,23+,24+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate?
methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate has a molecular weight of 592.55 g/mol, XLogP of -2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate is sourced from PubChem (CID 10841166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).