[11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C35H51NO11 — CID 91581287

IUPAC[11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)OC)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14
InChIInChI=1S/C35H51NO11/c1-8-36-16-32(17-41-3)21(37)14-22(43-5)34-20-15-33(40)29(46-31(39)19-12-10-9-11-13-19)23(20)35(47-18(2)42-4,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h9-13,18,20-30,37-38,40H,8,14-17H2,1-7H3
InChIKeyIQKCDJLPOUHVSH-UHFFFAOYSA-N
MW661.79 g/mol
LogP1.09
Rot. Bonds11

About [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 91581287) has the molecular formula C35H51NO11 and a molecular weight of 661.79 g/mol. Its IUPAC name is [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

Compound Name[11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID91581287
Molecular FormulaC35H51NO11
Molecular Weight661.79 g/mol
Exact Mass661.35
IUPAC Name[11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)OC)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14
InChIInChI=1S/C35H51NO11/c1-8-36-16-32(17-41-3)21(37)14-22(43-5)34-20-15-33(40)29(46-31(39)19-12-10-9-11-13-19)23(20)35(47-18(2)42-4,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h9-13,18,20-30,37-38,40H,8,14-17H2,1-7H3
InChIKeyIQKCDJLPOUHVSH-UHFFFAOYSA-N
XLogP1.09
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-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 [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The IUPAC name of [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 91581287) is [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-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 [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The canonical SMILES for [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)OC)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14.
What is the InChIKey of [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The InChIKey is IQKCDJLPOUHVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51NO11/c1-8-36-16-32(17-41-3)21(37)14-22(43-5)34-20-15-33(40)29(46-31(39)19-12-10-9-11-13-19)23(20)35(47-18(2)42-4,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h9-13,18,20-30,37-38,40H,8,14-17H2,1-7H3.
What are the key properties of [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
[11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 661.79 g/mol, XLogP of 1.09, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-8-(1-methoxyethoxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 91581287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).