(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate

C37H50N2O10 — CID 57226405

IUPAC(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
SMILESCCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14
InChIInChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3
InChIKeyHIQYFEBMHDFUID-UHFFFAOYSA-N
MW682.81 g/mol
LogP2.65
Rot. Bonds9

About (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate

(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate (PubChem CID 57226405) has the molecular formula C37H50N2O10 and a molecular weight of 682.81 g/mol. Its IUPAC name is (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
PubChem CID57226405
Molecular FormulaC37H50N2O10
Molecular Weight682.81 g/mol
Exact Mass682.35
IUPAC Name(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
SMILESCCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14
InChIInChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3
InChIKeyHIQYFEBMHDFUID-UHFFFAOYSA-N
XLogP2.65
TPSA152.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
The IUPAC name of (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate (CID 57226405) is (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate.
What is the SMILES notation for (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
The canonical SMILES for (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate is CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14.
What is the InChIKey of (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
The InChIKey is HIQYFEBMHDFUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3.
What are the key properties of (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate has a molecular weight of 682.81 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate is sourced from PubChem (CID 57226405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).