(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate

C43H67NO5 — CID 4229784

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C43H67NO5/c1-7-23-44(38(47)49-34-24-29(4)13-14-32(34)28(2)3)27-42(48)20-17-36-40(42,6)19-16-35-39(5)18-15-31(45)25-41(39)21-22-43(35,36)33(26-41)37(46)30-11-9-8-10-12-30/h21-22,26,28-32,34-36,45,48H,7-20,23-25,27H2,1-6H3
InChIKeyHGWOKPYXWMVSOX-UHFFFAOYSA-N
MW678.01 g/mol
LogP9.04
Rot. Bonds8

About (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate (PubChem CID 4229784) has the molecular formula C43H67NO5 and a molecular weight of 678.01 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate
PubChem CID4229784
Molecular FormulaC43H67NO5
Molecular Weight678.01 g/mol
Exact Mass677.50
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C43H67NO5/c1-7-23-44(38(47)49-34-24-29(4)13-14-32(34)28(2)3)27-42(48)20-17-36-40(42,6)19-16-35-39(5)18-15-31(45)25-41(39)21-22-43(35,36)33(26-41)37(46)30-11-9-8-10-12-30/h21-22,26,28-32,34-36,45,48H,7-20,23-25,27H2,1-6H3
InChIKeyHGWOKPYXWMVSOX-UHFFFAOYSA-N
XLogP9.04
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.01
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate (CID 4229784) is (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate?
The InChIKey is HGWOKPYXWMVSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67NO5/c1-7-23-44(38(47)49-34-24-29(4)13-14-32(34)28(2)3)27-42(48)20-17-36-40(42,6)19-16-35-39(5)18-15-31(45)25-41(39)21-22-43(35,36)33(26-41)37(46)30-11-9-8-10-12-30/h21-22,26,28-32,34-36,45,48H,7-20,23-25,27H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate?
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate has a molecular weight of 678.01 g/mol, XLogP of 9.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate is sourced from PubChem (CID 4229784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).