naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate

C46H49NO5S — CID 4173533

About naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate

naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate (PubChem CID 4173533) has the molecular formula C46H49NO5S and a molecular weight of 727.97 g/mol. Its IUPAC name is naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate.

Molecular Properties

• Compound Name: naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate
• PubChem CID: 4173533
• Molecular Formula: C46H49NO5S
• Molecular Weight: 727.97 g/mol
• Exact Mass: 727.33
• IUPAC Name: naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
• InChI: InChI=1S/C46H49NO5S/c1-32-10-8-24-45(2)42(40-21-17-33(28-37(48)19-16-32)29-41(40)43(49)35-12-4-3-5-13-35)22-25-46(45,51)31-47(26-23-39-15-9-27-53-39)44(50)52-38-20-18-34-11-6-7-14-36(34)30-38/h3-7,9-15,17-18,20-21,27,29-30,37,42,48,51H,8,16,19,22-26,28,31H2,1-2H3
• InChIKey: IVKVLCYDSVJIQP-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.97
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate?

The IUPAC name of naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate (CID 4173533) is naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate.

What is the SMILES notation for naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate?

The canonical SMILES for naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1.

What is the InChIKey of naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate?

The InChIKey is IVKVLCYDSVJIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49NO5S/c1-32-10-8-24-45(2)42(40-21-17-33(28-37(48)19-16-32)29-41(40)43(49)35-12-4-3-5-13-35)22-25-46(45,51)31-47(26-23-39-15-9-27-53-39)44(50)52-38-20-18-34-11-6-7-14-36(34)30-38/h3-7,9-15,17-18,20-21,27,29-30,37,42,48,51H,8,16,19,22-26,28,31H2,1-2H3.

What are the key properties of naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate?

naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate has a molecular weight of 727.97 g/mol, XLogP of 9.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 4173533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).