[11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

C25H40NO6+ — CID 4293811

IUPAC[11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILESCC[NH+]1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6OC(C)=O
InChIInChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/p+1
InChIKeyZEBMMHUDQRRILP-UHFFFAOYSA-O
MW450.60 g/mol
LogP0.03
Rot. Bonds5

About [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

[11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate (PubChem CID 4293811) has the molecular formula C25H40NO6+ and a molecular weight of 450.60 g/mol. Its IUPAC name is [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate.

Molecular Properties

Compound Name[11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
PubChem CID4293811
Molecular FormulaC25H40NO6+
Molecular Weight450.60 g/mol
Exact Mass450.29
IUPAC Name[11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILESCC[NH+]1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6OC(C)=O
InChIInChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/p+1
InChIKeyZEBMMHUDQRRILP-UHFFFAOYSA-O
XLogP0.03
TPSA89.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?
The IUPAC name of [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate (CID 4293811) is [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate.
What is the SMILES notation for [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?
The canonical SMILES for [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate is CC[NH+]1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6OC(C)=O.
What is the InChIKey of [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?
The InChIKey is ZEBMMHUDQRRILP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/p+1.
What are the key properties of [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?
[11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate has a molecular weight of 450.60 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate is sourced from PubChem (CID 4293811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).