naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate

C45H49F2NO6 — CID 6727919

About naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate

naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate (PubChem CID 6727919) has the molecular formula C45H49F2NO6 and a molecular weight of 737.88 g/mol. Its IUPAC name is naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
• PubChem CID: 6727919
• Molecular Formula: C45H49F2NO6
• Molecular Weight: 737.88 g/mol
• Exact Mass: 737.35
• IUPAC Name: naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
• SMILES: CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
• InChI: InChI=1S/C45H49F2NO6/c1-29-7-5-20-44(2)39(37-17-12-30(23-34(49)15-11-29)24-38(37)42(50)33-14-18-40(46)41(47)26-33)19-21-45(44,52)28-48(27-36-10-6-22-53-36)43(51)54-35-16-13-31-8-3-4-9-32(31)25-35/h3-4,7-9,12-14,16-18,24-26,34,36,39,49,52H,5-6,10-11,15,19-23,27-28H2,1-2H3/t34-,36+,39-,44-,45+/m0/s1
• InChIKey: RFOVVXHJFTUWRL-KABFGEKPSA-N
• XLogP: 9.07
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.88
LogP ≤ 5	9.07
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-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?

The IUPAC name of naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate (CID 6727919) is naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate.

What is the SMILES notation for naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?

The canonical SMILES for naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1.

What is the InChIKey of naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?

The InChIKey is RFOVVXHJFTUWRL-KABFGEKPSA-N. The full InChI is InChI=1S/C45H49F2NO6/c1-29-7-5-20-44(2)39(37-17-12-30(23-34(49)15-11-29)24-38(37)42(50)33-14-18-40(46)41(47)26-33)19-21-45(44,52)28-48(27-36-10-6-22-53-36)43(51)54-35-16-13-31-8-3-4-9-32(31)25-35/h3-4,7-9,12-14,16-18,24-26,34,36,39,49,52H,5-6,10-11,15,19-23,27-28H2,1-2H3/t34-,36+,39-,44-,45+/m0/s1.

What are the key properties of naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?

naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate has a molecular weight of 737.88 g/mol, XLogP of 9.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 6727919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).