[(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C34H45NO12 — CID 177499431

IUPAC[(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCOC[C@]12CN[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)CC2OC(C)=O)[C@@H]1C[C@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
InChIInChI=1S/C34H45NO12/c1-16(36)45-20-12-21(42-4)33-19-13-32(40)28(46-30(39)18-10-8-7-9-11-18)22(19)34(47-17(2)37,27(38)29(32)44-6)23-24(43-5)25(33)31(20,15-41-3)14-35-26(23)33/h7-11,19-29,35,38,40H,12-15H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32+,33+,34-/m1/s1
InChIKeyJSXUPPPZNVPLFP-DFVXUORLSA-N
MW659.73 g/mol
LogP0.49
Rot. Bonds9

About [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 177499431) has the molecular formula C34H45NO12 and a molecular weight of 659.73 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID177499431
Molecular FormulaC34H45NO12
Molecular Weight659.73 g/mol
Exact Mass659.29
IUPAC Name[(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCOC[C@]12CN[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)CC2OC(C)=O)[C@@H]1C[C@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
InChIInChI=1S/C34H45NO12/c1-16(36)45-20-12-21(42-4)33-19-13-32(40)28(46-30(39)18-10-8-7-9-11-18)22(19)34(47-17(2)37,27(38)29(32)44-6)23-24(43-5)25(33)31(20,15-41-3)14-35-26(23)33/h7-11,19-29,35,38,40H,12-15H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32+,33+,34-/m1/s1
InChIKeyJSXUPPPZNVPLFP-DFVXUORLSA-N
XLogP0.49
TPSA168.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The IUPAC name of [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 177499431) is [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.
What is the SMILES notation for [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The canonical SMILES for [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is COC[C@]12CN[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)CC2OC(C)=O)[C@@H]1C[C@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC.
What is the InChIKey of [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The InChIKey is JSXUPPPZNVPLFP-DFVXUORLSA-N. The full InChI is InChI=1S/C34H45NO12/c1-16(36)45-20-12-21(42-4)33-19-13-32(40)28(46-30(39)18-10-8-7-9-11-18)22(19)34(47-17(2)37,27(38)29(32)44-6)23-24(43-5)25(33)31(20,15-41-3)14-35-26(23)33/h7-11,19-29,35,38,40H,12-15H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32+,33+,34-/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
[(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 659.73 g/mol, XLogP of 0.49, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 177499431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).