ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate

C48H61NO5 — CID 4301768

About ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate

ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate (PubChem CID 4301768) has the molecular formula C48H61NO5 and a molecular weight of 732.02 g/mol. Its IUPAC name is ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
• PubChem CID: 4301768
• Molecular Formula: C48H61NO5
• Molecular Weight: 732.02 g/mol
• Exact Mass: 731.45
• IUPAC Name: ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
• SMILES: CCOC(=O)N(CC1CCC2CC1C2(C)C)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4ccccc4)cc3)CC(O)CCC(C)=CCCC21C
• InChI: InChI=1S/C48H61NO5/c1-6-54-45(52)49(30-37-20-21-38-29-43(37)46(38,3)4)31-48(53)26-24-42-40-23-15-33(27-39(50)22-14-32(2)11-10-25-47(42,48)5)28-41(40)44(51)36-18-16-35(17-19-36)34-12-8-7-9-13-34/h7-9,11-13,15-19,23,28,37-39,42-43,50,53H,6,10,14,20-22,24-27,29-31H2,1-5H3
• InChIKey: HDUBWZJDZSLNIY-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.02
LogP ≤ 5	10.15
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-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

The IUPAC name of ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate (CID 4301768) is ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate.

What is the SMILES notation for ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

The canonical SMILES for ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate is CCOC(=O)N(CC1CCC2CC1C2(C)C)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4ccccc4)cc3)CC(O)CCC(C)=CCCC21C.

What is the InChIKey of ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

The InChIKey is HDUBWZJDZSLNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61NO5/c1-6-54-45(52)49(30-37-20-21-38-29-43(37)46(38,3)4)31-48(53)26-24-42-40-23-15-33(27-39(50)22-14-32(2)11-10-25-47(42,48)5)28-41(40)44(51)36-18-16-35(17-19-36)34-12-8-7-9-13-34/h7-9,11-13,15-19,23,28,37-39,42-43,50,53H,6,10,14,20-22,24-27,29-31H2,1-5H3.

What are the key properties of ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate has a molecular weight of 732.02 g/mol, XLogP of 10.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate is sourced from PubChem (CID 4301768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).