ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate

C39H47NO5 — CID 3273584

About ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate

ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate (PubChem CID 3273584) has the molecular formula C39H47NO5 and a molecular weight of 609.81 g/mol. Its IUPAC name is ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate
• PubChem CID: 3273584
• Molecular Formula: C39H47NO5
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.35
• IUPAC Name: ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate
• SMILES: CCOC(=O)N(Cc1ccccc1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3)CC(O)CCC(C)=CCCC21C
• InChI: InChI=1S/C39H47NO5/c1-4-45-37(43)40(26-29-13-7-5-8-14-29)27-39(44)23-21-35-33-20-18-30(25-34(33)36(42)31-15-9-6-10-16-31)24-32(41)19-17-28(2)12-11-22-38(35,39)3/h5-10,12-16,18,20,25,32,35,41,44H,4,11,17,19,21-24,26-27H2,1-3H3
• InChIKey: FHXZUKDXCFEUQG-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate?

The IUPAC name of ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate (CID 3273584) is ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate.

What is the SMILES notation for ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate?

The canonical SMILES for ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate is CCOC(=O)N(Cc1ccccc1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3)CC(O)CCC(C)=CCCC21C.

What is the InChIKey of ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate?

The InChIKey is FHXZUKDXCFEUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO5/c1-4-45-37(43)40(26-29-13-7-5-8-14-29)27-39(44)23-21-35-33-20-18-30(25-34(33)36(42)31-15-9-6-10-16-31)24-32(41)19-17-28(2)12-11-22-38(35,39)3/h5-10,12-16,18,20,25,32,35,41,44H,4,11,17,19,21-24,26-27H2,1-3H3.

What are the key properties of ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate?

ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate has a molecular weight of 609.81 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate is sourced from PubChem (CID 3273584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).