methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C41H46N2O19 — CID 58611758

IUPACmethyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(OCc2ccc(OC)cc2)CC(OC(C)=O)C(NC(=O)CNC(=O)Cc2cc(=O)oc3cc(OC(C)=O)ccc23)C([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C41H46N2O19/c1-21(44)55-20-33(59-24(4)47)38(60-25(5)48)39-37(32(58-23(3)46)17-41(62-39,40(52)54-7)56-19-26-8-10-28(53-6)11-9-26)43-35(50)18-42-34(49)14-27-15-36(51)61-31-16-29(57-22(2)45)12-13-30(27)31/h8-13,15-16,32-33,37-39H,14,17-20H2,1-7H3,(H,42,49)(H,43,50)/t32?,33-,37?,38+,39?,41?/m0/s1
InChIKeyGRTCLSMINIFZNZ-YOWPOMPHSA-N
MW870.81 g/mol
LogP1.10
Rot. Bonds18

About methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 58611758) has the molecular formula C41H46N2O19 and a molecular weight of 870.81 g/mol. Its IUPAC name is methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID58611758
Molecular FormulaC41H46N2O19
Molecular Weight870.81 g/mol
Exact Mass870.27
IUPAC Namemethyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(OCc2ccc(OC)cc2)CC(OC(C)=O)C(NC(=O)CNC(=O)Cc2cc(=O)oc3cc(OC(C)=O)ccc23)C([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C41H46N2O19/c1-21(44)55-20-33(59-24(4)47)38(60-25(5)48)39-37(32(58-23(3)46)17-41(62-39,40(52)54-7)56-19-26-8-10-28(53-6)11-9-26)43-35(50)18-42-34(49)14-27-15-36(51)61-31-16-29(57-22(2)45)12-13-30(27)31/h8-13,15-16,32-33,37-39H,14,17-20H2,1-7H3,(H,42,49)(H,43,50)/t32?,33-,37?,38+,39?,41?/m0/s1
InChIKeyGRTCLSMINIFZNZ-YOWPOMPHSA-N
XLogP1.10
TPSA273.90 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.81
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14375505
methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101019835
methyl (2R,4S,5R,6R)-4-acetyloxy-5-amino-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10579066
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
[(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate
CID 154478656
methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101469264
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-prop-2-enoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11295512
methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 46237710
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10984949
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-dimethoxyphosphanyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10940885
methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 118411091

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 58611758) is methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)C1(OCc2ccc(OC)cc2)CC(OC(C)=O)C(NC(=O)CNC(=O)Cc2cc(=O)oc3cc(OC(C)=O)ccc23)C([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is GRTCLSMINIFZNZ-YOWPOMPHSA-N. The full InChI is InChI=1S/C41H46N2O19/c1-21(44)55-20-33(59-24(4)47)38(60-25(5)48)39-37(32(58-23(3)46)17-41(62-39,40(52)54-7)56-19-26-8-10-28(53-6)11-9-26)43-35(50)18-42-34(49)14-27-15-36(51)61-31-16-29(57-22(2)45)12-13-30(27)31/h8-13,15-16,32-33,37-39H,14,17-20H2,1-7H3,(H,42,49)(H,43,50)/t32?,33-,37?,38+,39?,41?/m0/s1.
What are the key properties of methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 870.81 g/mol, XLogP of 1.10, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-5-[[2-[[2-(7-acetyloxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]-2-[(4-methoxyphenyl)methoxy]-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 58611758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).