ethyl 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

C37H55NO6 — CID 4145176

IUPACethyl 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
SMILESCCOC(=O)N(CC1CCCO1)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C37H55NO6/c1-4-43-32(41)38(23-27-11-8-20-44-27)24-36(42)17-14-30-34(36,3)16-13-29-33(2)15-12-26(39)21-35(33)18-19-37(29,30)28(22-35)31(40)25-9-6-5-7-10-25/h18-19,22,25-27,29-30,39,42H,4-17,20-21,23-24H2,1-3H3
InChIKeyHHSCCPFNZYVBAS-UHFFFAOYSA-N
MW609.85 g/mol
LogP6.36
Rot. Bonds7

About ethyl 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

ethyl 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 4145176) has the molecular formula C37H55NO6 and a molecular weight of 609.85 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID4145176
Molecular FormulaC37H55NO6
Molecular Weight609.85 g/mol
Exact Mass609.40
IUPAC Nameethyl 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
SMILESCCOC(=O)N(CC1CCCO1)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C37H55NO6/c1-4-43-32(41)38(23-27-11-8-20-44-27)24-36(42)17-14-30-34(36,3)16-13-29-33(2)15-12-26(39)21-35(33)18-19-37(29,30)28(22-35)31(40)25-9-6-5-7-10-25/h18-19,22,25-27,29-30,39,42H,4-17,20-21,23-24H2,1-3H3
InChIKeyHHSCCPFNZYVBAS-UHFFFAOYSA-N
XLogP6.36
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 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 ethyl 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 ethyl 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 4145176) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)N(CC1CCCO1)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C.
What is the InChIKey of ethyl 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 HHSCCPFNZYVBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55NO6/c1-4-43-32(41)38(23-27-11-8-20-44-27)24-36(42)17-14-30-34(36,3)16-13-29-33(2)15-12-26(39)21-35(33)18-19-37(29,30)28(22-35)31(40)25-9-6-5-7-10-25/h18-19,22,25-27,29-30,39,42H,4-17,20-21,23-24H2,1-3H3.
What are the key properties of ethyl 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?
ethyl 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 609.85 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 4145176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).