methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate

C40H47NO15 — CID 18361711

IUPACmethyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(OC2C(COC(C)=O)OC(OC)C(NC(=O)OCc3ccccc3)C2OCc2ccccc2)C(OC(C)=O)C(OCc2ccccc2)C1O
InChIInChI=1S/C40H47NO15/c1-24(42)49-23-29-32(55-39-36(53-25(2)43)34(31(44)35(56-39)37(45)47-3)51-21-27-16-10-6-11-17-27)33(50-20-26-14-8-5-9-15-26)30(38(48-4)54-29)41-40(46)52-22-28-18-12-7-13-19-28/h5-19,29-36,38-39,44H,20-23H2,1-4H3,(H,41,46)
InChIKeyBGUKEPYIGDENDQ-UHFFFAOYSA-N
MW781.81 g/mol
LogP2.96
Rot. Bonds16

About methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate

methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 18361711) has the molecular formula C40H47NO15 and a molecular weight of 781.81 g/mol. Its IUPAC name is methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID18361711
Molecular FormulaC40H47NO15
Molecular Weight781.81 g/mol
Exact Mass781.29
IUPAC Namemethyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(OC2C(COC(C)=O)OC(OC)C(NC(=O)OCc3ccccc3)C2OCc2ccccc2)C(OC(C)=O)C(OCc2ccccc2)C1O
InChIInChI=1S/C40H47NO15/c1-24(42)49-23-29-32(55-39-36(53-25(2)43)34(31(44)35(56-39)37(45)47-3)51-21-27-16-10-6-11-17-27)33(50-20-26-14-8-5-9-15-26)30(38(48-4)54-29)41-40(46)52-22-28-18-12-7-13-19-28/h5-19,29-36,38-39,44H,20-23H2,1-4H3,(H,41,46)
InChIKeyBGUKEPYIGDENDQ-UHFFFAOYSA-N
XLogP2.96
TPSA192.84 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.81
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N1,N6-Di[(1S)-2-methyl-1-(methoxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470102
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15S)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-(phenylmethoxycarbonylamino)-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 145973897
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
Methyl-6-o-acetyl-3-o-phenylmethyl-2-[[(phenylmethoxy)carbonyl]amino]-2-deoxy-4-o-(2-o-acetyl-3-o-phenylmethyl-6-methyl-alpha-l-idop
CID 11828815
2-[2,5-Bis-benzyloxy-3,4-dihydroxy-5-(1-methoxycarbonyl-2-methyl-propylcarbamoyl)-pentanoylamino]-3-methyl-butyric acid methyl ester
CID 44367286
N1,N6-Di[(1S)-2-phenyl-1-(methoxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470104
N1,N6-Di[(1S)-2-methyl-1-(benzyloxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470105
N1,N6-Di[(1S)-3-methyl-1-(methoxycarbonyl)butyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470107
MS 8209
CID 6436189
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 172469941
Amphotericin B, N-(1-deoxy-4,6-O-(phenylmethylene)-D-fructos-1-yl)-
CID 6449385
5-acetamido-4-hydroxy-2-[5-oxo-5-[2-(phenylmethoxycarbonylamino)ethylamino]pentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44336502

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate (CID 18361711) is methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)C1OC(OC2C(COC(C)=O)OC(OC)C(NC(=O)OCc3ccccc3)C2OCc2ccccc2)C(OC(C)=O)C(OCc2ccccc2)C1O.
What is the InChIKey of methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is BGUKEPYIGDENDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47NO15/c1-24(42)49-23-29-32(55-39-36(53-25(2)43)34(31(44)35(56-39)37(45)47-3)51-21-27-16-10-6-11-17-27)33(50-20-26-14-8-5-9-15-26)30(38(48-4)54-29)41-40(46)52-22-28-18-12-7-13-19-28/h5-19,29-36,38-39,44H,20-23H2,1-4H3,(H,41,46).
What are the key properties of methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 781.81 g/mol, XLogP of 2.96, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 18361711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).