[11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

C31H43NO8 — CID 73307256

IUPAC[11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILESCCN1CC2(COC)CCC(OC)C34C5CC6C(O)CC(O)(C(CC23O)C14)C5C6OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H43NO8/c1-5-32-15-28(16-37-2)11-10-23(39-4)31-20-12-19-22(33)14-29(35,21(26(31)32)13-30(28,31)36)24(20)25(19)40-27(34)17-6-8-18(38-3)9-7-17/h6-9,19-26,33,35-36H,5,10-16H2,1-4H3
InChIKeyPDUVVYYRCZCJDU-UHFFFAOYSA-N
MW557.68 g/mol
LogP1.87
Rot. Bonds7

About [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

[11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate (PubChem CID 73307256) has the molecular formula C31H43NO8 and a molecular weight of 557.68 g/mol. Its IUPAC name is [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
PubChem CID73307256
Molecular FormulaC31H43NO8
Molecular Weight557.68 g/mol
Exact Mass557.30
IUPAC Name[11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILESCCN1CC2(COC)CCC(OC)C34C5CC6C(O)CC(O)(C(CC23O)C14)C5C6OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H43NO8/c1-5-32-15-28(16-37-2)11-10-23(39-4)31-20-12-19-22(33)14-29(35,21(26(31)32)13-30(28,31)36)24(20)25(19)40-27(34)17-6-8-18(38-3)9-7-17/h6-9,19-26,33,35-36H,5,10-16H2,1-4H3
InChIKeyPDUVVYYRCZCJDU-UHFFFAOYSA-N
XLogP1.87
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
The IUPAC name of [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate (CID 73307256) is [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
The canonical SMILES for [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate is CCN1CC2(COC)CCC(OC)C34C5CC6C(O)CC(O)(C(CC23O)C14)C5C6OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
The InChIKey is PDUVVYYRCZCJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO8/c1-5-32-15-28(16-37-2)11-10-23(39-4)31-20-12-19-22(33)14-29(35,21(26(31)32)13-30(28,31)36)24(20)25(19)40-27(34)17-6-8-18(38-3)9-7-17/h6-9,19-26,33,35-36H,5,10-16H2,1-4H3.
What are the key properties of [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
[11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate has a molecular weight of 557.68 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 73307256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).