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

C29H39NO7 — CID 162794331

IUPAC5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CCC3CCC(O)(C4C=CCC(C)C4)C4CCCC(C2C1CO)N34
InChIInChI=1S/C29H39NO7/c1-16-5-3-6-17(13-16)29(34)12-11-18-9-10-22-24(21-7-4-8-23(29)30(18)21)19(14-31)26(36-22)27-25(35-2)20(15-32)28(33)37-27/h3,6,10,16-19,21,23-24,31-32,34H,4-5,7-9,11-15H2,1-2H3
InChIKeyPSIFWFNBJIMIMV-UHFFFAOYSA-N
MW513.63 g/mol
LogP2.91
Rot. Bonds4

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

5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one (PubChem CID 162794331) has the molecular formula C29H39NO7 and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one.

Molecular Properties

Compound Name5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
PubChem CID162794331
Molecular FormulaC29H39NO7
Molecular Weight513.63 g/mol
Exact Mass513.27
IUPAC Name5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CCC3CCC(O)(C4C=CCC(C)C4)C4CCCC(C2C1CO)N34
InChIInChI=1S/C29H39NO7/c1-16-5-3-6-17(13-16)29(34)12-11-18-9-10-22-24(21-7-4-8-23(29)30(18)21)19(14-31)26(36-22)27-25(35-2)20(15-32)28(33)37-27/h3,6,10,16-19,21,23-24,31-32,34H,4-5,7-9,11-15H2,1-2H3
InChIKeyPSIFWFNBJIMIMV-UHFFFAOYSA-N
XLogP2.91
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The IUPAC name of 5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one (CID 162794331) is 5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one.
What is the SMILES notation for 5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The canonical SMILES for 5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one is COC1=C(CO)C(=O)OC1=C1OC2=CCC3CCC(O)(C4C=CCC(C)C4)C4CCCC(C2C1CO)N34.
What is the InChIKey of 5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The InChIKey is PSIFWFNBJIMIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO7/c1-16-5-3-6-17(13-16)29(34)12-11-18-9-10-22-24(21-7-4-8-23(29)30(18)21)19(14-31)26(36-22)27-25(35-2)20(15-32)28(33)37-27/h3,6,10,16-19,21,23-24,31-32,34H,4-5,7-9,11-15H2,1-2H3.
What are the key properties of 5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one has a molecular weight of 513.63 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[12-hydroxy-3-(hydroxymethyl)-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one is sourced from PubChem (CID 162794331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).