cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C32H49NO4 — CID 4250514

IUPACcyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCN(CCO)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C32H49NO4/c1-28-12-9-23(35)19-30(28)15-16-32(24(20-30)27(36)22-7-5-4-6-8-22)25(28)10-13-29(2)26(32)11-14-31(29,37)21-33(3)17-18-34/h15-16,20,22-23,25-26,34-35,37H,4-14,17-19,21H2,1-3H3
InChIKeyOSXQAUJPYXWNQF-UHFFFAOYSA-N
MW511.75 g/mol
LogP4.65
Rot. Bonds6

About cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 4250514) has the molecular formula C32H49NO4 and a molecular weight of 511.75 g/mol. Its IUPAC name is cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Namecyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID4250514
Molecular FormulaC32H49NO4
Molecular Weight511.75 g/mol
Exact Mass511.37
IUPAC Namecyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCN(CCO)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C32H49NO4/c1-28-12-9-23(35)19-30(28)15-16-32(24(20-30)27(36)22-7-5-4-6-8-22)25(28)10-13-29(2)26(32)11-14-31(29,37)21-33(3)17-18-34/h15-16,20,22-23,25-26,34-35,37H,4-14,17-19,21H2,1-3H3
InChIKeyOSXQAUJPYXWNQF-UHFFFAOYSA-N
XLogP4.65
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.75
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 4250514) is cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CN(CCO)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C.
What is the InChIKey of cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is OSXQAUJPYXWNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO4/c1-28-12-9-23(35)19-30(28)15-16-32(24(20-30)27(36)22-7-5-4-6-8-22)25(28)10-13-29(2)26(32)11-14-31(29,37)21-33(3)17-18-34/h15-16,20,22-23,25-26,34-35,37H,4-14,17-19,21H2,1-3H3.
What are the key properties of cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 511.75 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 4250514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).