3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one

C29H39NO6 — CID 162794498

IUPAC3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CCC3CCC(O)(C4C=CCC(C)C4)C4CCCC(C2C1C)N34
InChIInChI=1S/C29H39NO6/c1-16-6-4-7-18(14-16)29(33)13-12-19-10-11-22-24(21-8-5-9-23(29)30(19)21)17(2)25(35-22)27-26(34-3)20(15-31)28(32)36-27/h4,7,11,16-19,21,23-24,31,33H,5-6,8-10,12-15H2,1-3H3
InChIKeySKLICQNSXZSCEO-UHFFFAOYSA-N
MW497.63 g/mol
LogP3.94
Rot. Bonds3

About 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one

3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one (PubChem CID 162794498) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one
PubChem CID162794498
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Name3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CCC3CCC(O)(C4C=CCC(C)C4)C4CCCC(C2C1C)N34
InChIInChI=1S/C29H39NO6/c1-16-6-4-7-18(14-16)29(33)13-12-19-10-11-22-24(21-8-5-9-23(29)30(19)21)17(2)25(35-22)27-26(34-3)20(15-31)28(32)36-27/h4,7,11,16-19,21,23-24,31,33H,5-6,8-10,12-15H2,1-3H3
InChIKeySKLICQNSXZSCEO-UHFFFAOYSA-N
XLogP3.94
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one?
The IUPAC name of 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one (CID 162794498) is 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one?
The canonical SMILES for 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one is COC1=C(CO)C(=O)OC1=C1OC2=CCC3CCC(O)(C4C=CCC(C)C4)C4CCCC(C2C1C)N34.
What is the InChIKey of 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one?
The InChIKey is SKLICQNSXZSCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO6/c1-16-6-4-7-18(14-16)29(33)13-12-19-10-11-22-24(21-8-5-9-23(29)30(19)21)17(2)25(35-22)27-26(34-3)20(15-31)28(32)36-27/h4,7,11,16-19,21,23-24,31,33H,5-6,8-10,12-15H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one?
3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one has a molecular weight of 497.63 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one is sourced from PubChem (CID 162794498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).