[3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate

C59H70N2O23 — CID 25002930

IUPAC[3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
SMILESCOc1cc(C(=O)N2CCC3(CC2)C(=O)N(Cc2ccc(CC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc2)C3c2ccc(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C59H70N2O23/c1-30(62)75-28-46-51(78-33(4)65)54(81-36(7)68)50(77-32(3)64)45(83-46)24-38-12-14-39(15-13-38)27-61-56(59(58(61)71)20-22-60(23-21-59)57(70)42-25-43(72-9)49(74-11)44(26-42)73-10)41-18-16-40(17-19-41)48-53(80-35(6)67)55(82-37(8)69)52(79-34(5)66)47(84-48)29-76-31(2)63/h12-19,25-26,45-48,50-56H,20-24,27-29H2,1-11H3
InChIKeyBZPUMFNUPVXMFP-UHFFFAOYSA-N
MW1175.20 g/mol
LogP4.18
Rot. Bonds20

About [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate (PubChem CID 25002930) has the molecular formula C59H70N2O23 and a molecular weight of 1175.20 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
PubChem CID25002930
Molecular FormulaC59H70N2O23
Molecular Weight1175.20 g/mol
Exact Mass1174.44
IUPAC Name[3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
SMILESCOc1cc(C(=O)N2CCC3(CC2)C(=O)N(Cc2ccc(CC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc2)C3c2ccc(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C59H70N2O23/c1-30(62)75-28-46-51(78-33(4)65)54(81-36(7)68)50(77-32(3)64)45(83-46)24-38-12-14-39(15-13-38)27-61-56(59(58(61)71)20-22-60(23-21-59)57(70)42-25-43(72-9)49(74-11)44(26-42)73-10)41-18-16-40(17-19-41)48-53(80-35(6)67)55(82-37(8)69)52(79-34(5)66)47(84-48)29-76-31(2)63/h12-19,25-26,45-48,50-56H,20-24,27-29H2,1-11H3
InChIKeyBZPUMFNUPVXMFP-UHFFFAOYSA-N
XLogP4.18
TPSA297.17 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.20
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate (CID 25002930) is [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate is COc1cc(C(=O)N2CCC3(CC2)C(=O)N(Cc2ccc(CC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc2)C3c2ccc(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)cc(OC)c1OC.
What is the InChIKey of [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is BZPUMFNUPVXMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70N2O23/c1-30(62)75-28-46-51(78-33(4)65)54(81-36(7)68)50(77-32(3)64)45(83-46)24-38-12-14-39(15-13-38)27-61-56(59(58(61)71)20-22-60(23-21-59)57(70)42-25-43(72-9)49(74-11)44(26-42)73-10)41-18-16-40(17-19-41)48-53(80-35(6)67)55(82-37(8)69)52(79-34(5)66)47(84-48)29-76-31(2)63/h12-19,25-26,45-48,50-56H,20-24,27-29H2,1-11H3.
What are the key properties of [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 1175.20 g/mol, XLogP of 4.18, 20 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 25002930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).