[(1S,2R,3R,4R,5S,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C32H43NO11 — CID 10941137

IUPAC[(1S,2R,3R,4R,5S,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCCN1C[C@]2(CO)[C@H](O)C[C@H](OC)[C@]34C1[C@@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H43NO11/c1-5-33-13-29(14-34)18(36)11-19(41-3)31-17-12-30(40)25(37)26(38)32(44-15(2)35,21(24(31)33)22(42-4)23(29)31)20(17)27(30)43-28(39)16-9-7-6-8-10-16/h6-10,17-27,34,36-38,40H,5,11-14H2,1-4H3/t17-,18-,19+,20-,21-,22+,23-,24?,25+,26+,27-,29+,30+,31+,32-/m1/s1
InChIKeyUJBQAOOSFOBJKY-MDTHIODESA-N
MW617.69 g/mol
LogP-0.66
Rot. Bonds7

About [(1S,2R,3R,4R,5S,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-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,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 10941137) has the molecular formula C32H43NO11 and a molecular weight of 617.69 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-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,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID10941137
Molecular FormulaC32H43NO11
Molecular Weight617.69 g/mol
Exact Mass617.28
IUPAC Name[(1S,2R,3R,4R,5S,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCCN1C[C@]2(CO)[C@H](O)C[C@H](OC)[C@]34C1[C@@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H43NO11/c1-5-33-13-29(14-34)18(36)11-19(41-3)31-17-12-30(40)25(37)26(38)32(44-15(2)35,21(24(31)33)22(42-4)23(29)31)20(17)27(30)43-28(39)16-9-7-6-8-10-16/h6-10,17-27,34,36-38,40H,5,11-14H2,1-4H3/t17-,18-,19+,20-,21-,22+,23-,24?,25+,26+,27-,29+,30+,31+,32-/m1/s1
InChIKeyUJBQAOOSFOBJKY-MDTHIODESA-N
XLogP-0.66
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 5-0.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(1S,2R,3R,4R,5S,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-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,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-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,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 10941137) is [(1S,2R,3R,4R,5S,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-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,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-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,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is CCN1C[C@]2(CO)[C@H](O)C[C@H](OC)[C@]34C1[C@@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(1S,2R,3R,4R,5S,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The InChIKey is UJBQAOOSFOBJKY-MDTHIODESA-N. The full InChI is InChI=1S/C32H43NO11/c1-5-33-13-29(14-34)18(36)11-19(41-3)31-17-12-30(40)25(37)26(38)32(44-15(2)35,21(24(31)33)22(42-4)23(29)31)20(17)27(30)43-28(39)16-9-7-6-8-10-16/h6-10,17-27,34,36-38,40H,5,11-14H2,1-4H3/t17-,18-,19+,20-,21-,22+,23-,24?,25+,26+,27-,29+,30+,31+,32-/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5S,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-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,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 617.69 g/mol, XLogP of -0.66, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5S,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,6,7,14-tetrahydroxy-13-(hydroxymethyl)-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 10941137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).