(11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate

C30H42N2O7 — CID 3748667

IUPAC(11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate
SMILESCCN1CC2(OC(=O)c3ccccc3N)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC
InChIInChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3
InChIKeyVSUODASNSRJNCP-UHFFFAOYSA-N
MW542.67 g/mol
LogP1.85
Rot. Bonds6

About (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate

(11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate (PubChem CID 3748667) has the molecular formula C30H42N2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate.

Molecular Properties

Compound Name(11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate
PubChem CID3748667
Molecular FormulaC30H42N2O7
Molecular Weight542.67 g/mol
Exact Mass542.30
IUPAC Name(11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate
SMILESCCN1CC2(OC(=O)c3ccccc3N)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC
InChIInChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3
InChIKeyVSUODASNSRJNCP-UHFFFAOYSA-N
XLogP1.85
TPSA123.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate with MolForge

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Related Compounds

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[3H]methyllycaconitine
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Methyllycanonitine
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Hypaconitine
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Unii-IN41I78D7R
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Npc101515
CID 441743

Frequently Asked Questions

What is the IUPAC name of (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate?
The IUPAC name of (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate (CID 3748667) is (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate.
What is the SMILES notation for (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate?
The canonical SMILES for (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate is CCN1CC2(OC(=O)c3ccccc3N)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC.
What is the InChIKey of (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate?
The InChIKey is VSUODASNSRJNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3.
What are the key properties of (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate?
(11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate has a molecular weight of 542.67 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-aminobenzoate is sourced from PubChem (CID 3748667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).