ethyl N-(1-adamantylmethyl)-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]carbamate

C43H63NO5 — CID 4067430

IUPACethyl N-(1-adamantylmethyl)-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]carbamate
SMILESCCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C43H63NO5/c1-4-49-37(47)44(26-40-21-28-18-29(22-40)20-30(19-28)23-40)27-42(48)15-12-35-39(42,3)14-11-34-38(2)13-10-32(45)24-41(38)16-17-43(34,35)33(25-41)36(46)31-8-6-5-7-9-31/h16-17,25,28-32,34-35,45,48H,4-15,18-24,26-27H2,1-3H3
InChIKeyTZCDPEPXIYGVRU-UHFFFAOYSA-N
MW673.98 g/mol
LogP8.40
Rot. Bonds7

About ethyl N-(1-adamantylmethyl)-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]carbamate

ethyl N-(1-adamantylmethyl)-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]carbamate (PubChem CID 4067430) has the molecular formula C43H63NO5 and a molecular weight of 673.98 g/mol. Its IUPAC name is ethyl N-(1-adamantylmethyl)-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]carbamate.

Molecular Properties

Compound Nameethyl N-(1-adamantylmethyl)-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]carbamate
PubChem CID4067430
Molecular FormulaC43H63NO5
Molecular Weight673.98 g/mol
Exact Mass673.47
IUPAC Nameethyl N-(1-adamantylmethyl)-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]carbamate
SMILESCCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C43H63NO5/c1-4-49-37(47)44(26-40-21-28-18-29(22-40)20-30(19-28)23-40)27-42(48)15-12-35-39(42,3)14-11-34-38(2)13-10-32(45)24-41(38)16-17-43(34,35)33(25-41)36(46)31-8-6-5-7-9-31/h16-17,25,28-32,34-35,45,48H,4-15,18-24,26-27H2,1-3H3
InChIKeyTZCDPEPXIYGVRU-UHFFFAOYSA-N
XLogP8.40
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.98
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-(1-adamantylmethyl)-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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-adamantylmethyl)-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]carbamate?
The IUPAC name of ethyl N-(1-adamantylmethyl)-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]carbamate (CID 4067430) is ethyl N-(1-adamantylmethyl)-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]carbamate.
What is the SMILES notation for ethyl N-(1-adamantylmethyl)-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]carbamate?
The canonical SMILES for ethyl N-(1-adamantylmethyl)-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]carbamate is CCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C.
What is the InChIKey of ethyl N-(1-adamantylmethyl)-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]carbamate?
The InChIKey is TZCDPEPXIYGVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63NO5/c1-4-49-37(47)44(26-40-21-28-18-29(22-40)20-30(19-28)23-40)27-42(48)15-12-35-39(42,3)14-11-34-38(2)13-10-32(45)24-41(38)16-17-43(34,35)33(25-41)36(46)31-8-6-5-7-9-31/h16-17,25,28-32,34-35,45,48H,4-15,18-24,26-27H2,1-3H3.
What are the key properties of ethyl N-(1-adamantylmethyl)-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]carbamate?
ethyl N-(1-adamantylmethyl)-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]carbamate has a molecular weight of 673.98 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-adamantylmethyl)-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]carbamate is sourced from PubChem (CID 4067430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).