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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide

C40H61NO5S — CID 4193632

IUPACN-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide
SMILESCC1(C)C2CCC(CN(CC3(O)CCC4C56C=CC7(C=C5C(=O)C5CCCCC5)CC(O)CCC7(C)C6CCC43C)S(C)(=O)=O)C1C2
InChIInChI=1S/C40H61NO5S/c1-35(2)28-12-11-27(30(35)21-28)24-41(47(5,45)46)25-39(44)18-15-33-37(39,4)17-14-32-36(3)16-13-29(42)22-38(36)19-20-40(32,33)31(23-38)34(43)26-9-7-6-8-10-26/h19-20,23,26-30,32-33,42,44H,6-18,21-22,24-25H2,1-5H3
InChIKeyDWDWEQFILBNMOY-UHFFFAOYSA-N
MW668.00 g/mol
LogP7.06
Rot. Bonds7

About 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide

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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide (PubChem CID 4193632) has the molecular formula C40H61NO5S and a molecular weight of 668.00 g/mol. Its IUPAC name is 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide
PubChem CID4193632
Molecular FormulaC40H61NO5S
Molecular Weight668.00 g/mol
Exact Mass667.43
IUPAC NameN-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide
SMILESCC1(C)C2CCC(CN(CC3(O)CCC4C56C=CC7(C=C5C(=O)C5CCCCC5)CC(O)CCC7(C)C6CCC43C)S(C)(=O)=O)C1C2
InChIInChI=1S/C40H61NO5S/c1-35(2)28-12-11-27(30(35)21-28)24-41(47(5,45)46)25-39(44)18-15-33-37(39,4)17-14-32-36(3)16-13-29(42)22-38(36)19-20-40(32,33)31(23-38)34(43)26-9-7-6-8-10-26/h19-20,23,26-30,32-33,42,44H,6-18,21-22,24-25H2,1-5H3
InChIKeyDWDWEQFILBNMOY-UHFFFAOYSA-N
XLogP7.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.00
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide?
The IUPAC name of 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide (CID 4193632) is 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide.
What is the SMILES notation for 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide?
The canonical SMILES for 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide is CC1(C)C2CCC(CN(CC3(O)CCC4C56C=CC7(C=C5C(=O)C5CCCCC5)CC(O)CCC7(C)C6CCC43C)S(C)(=O)=O)C1C2.
What is the InChIKey of 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide?
The InChIKey is DWDWEQFILBNMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61NO5S/c1-35(2)28-12-11-27(30(35)21-28)24-41(47(5,45)46)25-39(44)18-15-33-37(39,4)17-14-32-36(3)16-13-29(42)22-38(36)19-20-40(32,33)31(23-38)34(43)26-9-7-6-8-10-26/h19-20,23,26-30,32-33,42,44H,6-18,21-22,24-25H2,1-5H3.
What are the key properties of 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide?
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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide has a molecular weight of 668.00 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide is sourced from PubChem (CID 4193632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).