(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-(oxolan-2-ylmethyl)carbamate

C45H69NO6 — CID 3601981

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-(oxolan-2-ylmethyl)carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)C4CCCCC4)CC(O)CCC6(C)C5CCC32C)C1
InChIInChI=1S/C45H69NO6/c1-29(2)34-14-13-30(3)24-36(34)52-40(49)46(27-33-12-9-23-51-33)28-44(50)20-17-38-42(44,5)19-16-37-41(4)18-15-32(47)25-43(41)21-22-45(37,38)35(26-43)39(48)31-10-7-6-8-11-31/h21-22,26,29-34,36-38,47,50H,6-20,23-25,27-28H2,1-5H3
InChIKeyBDCXDNQJOXFFRX-UHFFFAOYSA-N
MW720.05 g/mol
LogP8.81
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-(oxolan-2-ylmethyl)carbamate

(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-(oxolan-2-ylmethyl)carbamate (PubChem CID 3601981) has the molecular formula C45H69NO6 and a molecular weight of 720.05 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-(oxolan-2-ylmethyl)carbamate.

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-(oxolan-2-ylmethyl)carbamate
PubChem CID3601981
Molecular FormulaC45H69NO6
Molecular Weight720.05 g/mol
Exact Mass719.51
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-(oxolan-2-ylmethyl)carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)C4CCCCC4)CC(O)CCC6(C)C5CCC32C)C1
InChIInChI=1S/C45H69NO6/c1-29(2)34-14-13-30(3)24-36(34)52-40(49)46(27-33-12-9-23-51-33)28-44(50)20-17-38-42(44,5)19-16-37-41(4)18-15-32(47)25-43(41)21-22-45(37,38)35(26-43)39(48)31-10-7-6-8-11-31/h21-22,26,29-34,36-38,47,50H,6-20,23-25,27-28H2,1-5H3
InChIKeyBDCXDNQJOXFFRX-UHFFFAOYSA-N
XLogP8.81
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.05
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(oxolan-2-ylmethyl)carbamate 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-(oxolan-2-ylmethyl)carbamate?
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-(oxolan-2-ylmethyl)carbamate (CID 3601981) 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-(oxolan-2-ylmethyl)carbamate.
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-(oxolan-2-ylmethyl)carbamate?
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-(oxolan-2-ylmethyl)carbamate is CC1CCC(C(C)C)C(OC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)C4CCCCC4)CC(O)CCC6(C)C5CCC32C)C1.
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-(oxolan-2-ylmethyl)carbamate?
The InChIKey is BDCXDNQJOXFFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69NO6/c1-29(2)34-14-13-30(3)24-36(34)52-40(49)46(27-33-12-9-23-51-33)28-44(50)20-17-38-42(44,5)19-16-37-41(4)18-15-32(47)25-43(41)21-22-45(37,38)35(26-43)39(48)31-10-7-6-8-11-31/h21-22,26,29-34,36-38,47,50H,6-20,23-25,27-28H2,1-5H3.
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-(oxolan-2-ylmethyl)carbamate?
(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-(oxolan-2-ylmethyl)carbamate has a molecular weight of 720.05 g/mol, XLogP of 8.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(oxolan-2-ylmethyl)carbamate is sourced from PubChem (CID 3601981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).