[4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate

C38H66N4O10 — CID 118611685

IUPAC[4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate
SMILESC=C1COC(CNCC2(C)CC(NC(=O)OCC(O)CC(CO)COC(=O)NC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)CC(C)(C)C2)O1
InChIInChI=1S/C38H66N4O10/c1-25-17-47-31(51-25)14-39-23-37(7)12-28(10-35(3,4)21-37)41-33(45)49-19-27(16-43)9-30(44)20-50-34(46)42-29-11-36(5,6)22-38(8,13-29)24-40-15-32-48-18-26(2)52-32/h27-32,39-40,43-44H,1-2,9-24H2,3-8H3,(H,41,45)(H,42,46)
InChIKeySKGQEUUUJWKMHE-UHFFFAOYSA-N
MW738.96 g/mol
LogP3.92
Rot. Bonds17

About [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate

[4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate (PubChem CID 118611685) has the molecular formula C38H66N4O10 and a molecular weight of 738.96 g/mol. Its IUPAC name is [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name[4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate
PubChem CID118611685
Molecular FormulaC38H66N4O10
Molecular Weight738.96 g/mol
Exact Mass738.48
IUPAC Name[4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate
SMILESC=C1COC(CNCC2(C)CC(NC(=O)OCC(O)CC(CO)COC(=O)NC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)CC(C)(C)C2)O1
InChIInChI=1S/C38H66N4O10/c1-25-17-47-31(51-25)14-39-23-37(7)12-28(10-35(3,4)21-37)41-33(45)49-19-27(16-43)9-30(44)20-50-34(46)42-29-11-36(5,6)22-38(8,13-29)24-40-15-32-48-18-26(2)52-32/h27-32,39-40,43-44H,1-2,9-24H2,3-8H3,(H,41,45)(H,42,46)
InChIKeySKGQEUUUJWKMHE-UHFFFAOYSA-N
XLogP3.92
TPSA178.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 53.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?
The IUPAC name of [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate (CID 118611685) is [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?
The canonical SMILES for [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate is C=C1COC(CNCC2(C)CC(NC(=O)OCC(O)CC(CO)COC(=O)NC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)CC(C)(C)C2)O1.
What is the InChIKey of [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?
The InChIKey is SKGQEUUUJWKMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N4O10/c1-25-17-47-31(51-25)14-39-23-37(7)12-28(10-35(3,4)21-37)41-33(45)49-19-27(16-43)9-30(44)20-50-34(46)42-29-11-36(5,6)22-38(8,13-29)24-40-15-32-48-18-26(2)52-32/h27-32,39-40,43-44H,1-2,9-24H2,3-8H3,(H,41,45)(H,42,46).
What are the key properties of [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?
[4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate has a molecular weight of 738.96 g/mol, XLogP of 3.92, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 118611685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).