[(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate

C39H45NO16 — CID 11297274

IUPAC[(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@]3(OC(=O)c4ccccc4)O[C@H]([C@@H]([C@H]4COC(C)(C)O4)[C@]1(NC(=O)OC(C)(C)C)[C@@H]3OC(C)=O)[C@]2(COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C39H45NO16/c1-21(41)49-30-29-37(51-23(3)43,20-47-31(44)24-15-11-9-12-16-24)28-27(26-19-48-36(7,8)52-26)38(30,40-34(46)56-35(4,5)6)33(50-22(2)42)39(53-28,54-29)55-32(45)25-17-13-10-14-18-25/h9-18,26-30,33H,19-20H2,1-8H3,(H,40,46)/t26-,27-,28-,29+,30-,33+,37+,38-,39+/m1/s1
InChIKeyGBGQEVCIWDZUHR-PPQVLEHWSA-N
MW783.78 g/mol
LogP3.36
Rot. Bonds10

About [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate

[(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate (PubChem CID 11297274) has the molecular formula C39H45NO16 and a molecular weight of 783.78 g/mol. Its IUPAC name is [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate
PubChem CID11297274
Molecular FormulaC39H45NO16
Molecular Weight783.78 g/mol
Exact Mass783.27
IUPAC Name[(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@]3(OC(=O)c4ccccc4)O[C@H]([C@@H]([C@H]4COC(C)(C)O4)[C@]1(NC(=O)OC(C)(C)C)[C@@H]3OC(C)=O)[C@]2(COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C39H45NO16/c1-21(41)49-30-29-37(51-23(3)43,20-47-31(44)24-15-11-9-12-16-24)28-27(26-19-48-36(7,8)52-26)38(30,40-34(46)56-35(4,5)6)33(50-22(2)42)39(53-28,54-29)55-32(45)25-17-13-10-14-18-25/h9-18,26-30,33H,19-20H2,1-8H3,(H,40,46)/t26-,27-,28-,29+,30-,33+,37+,38-,39+/m1/s1
InChIKeyGBGQEVCIWDZUHR-PPQVLEHWSA-N
XLogP3.36
TPSA206.75 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate?
The IUPAC name of [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate (CID 11297274) is [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate.
What is the SMILES notation for [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate?
The canonical SMILES for [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate is CC(=O)O[C@@H]1[C@@H]2O[C@@]3(OC(=O)c4ccccc4)O[C@H]([C@@H]([C@H]4COC(C)(C)O4)[C@]1(NC(=O)OC(C)(C)C)[C@@H]3OC(C)=O)[C@]2(COC(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate?
The InChIKey is GBGQEVCIWDZUHR-PPQVLEHWSA-N. The full InChI is InChI=1S/C39H45NO16/c1-21(41)49-30-29-37(51-23(3)43,20-47-31(44)24-15-11-9-12-16-24)28-27(26-19-48-36(7,8)52-26)38(30,40-34(46)56-35(4,5)6)33(50-22(2)42)39(53-28,54-29)55-32(45)25-17-13-10-14-18-25/h9-18,26-30,33H,19-20H2,1-8H3,(H,40,46)/t26-,27-,28-,29+,30-,33+,37+,38-,39+/m1/s1.
What are the key properties of [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate?
[(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate has a molecular weight of 783.78 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate is sourced from PubChem (CID 11297274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).