(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C40H46F5NO6 — CID 6728342

About (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 6728342) has the molecular formula C40H46F5NO6 and a molecular weight of 731.80 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

• Compound Name: (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• PubChem CID: 6728342
• Molecular Formula: C40H46F5NO6
• Molecular Weight: 731.80 g/mol
• Exact Mass: 731.32
• IUPAC Name: (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• SMILES: CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C[C@H](O)CO)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
• InChI: InChI=1S/C40H46F5NO6/c1-25-4-3-16-38(2)34(32-13-8-27(18-29(48)10-5-25)19-33(32)37(50)28-9-14-35(41)36(42)20-28)15-17-39(38,51)24-46(22-30(49)23-47)21-26-6-11-31(12-7-26)52-40(43,44)45/h4,6-9,11-14,19-20,29-30,34,47-49,51H,3,5,10,15-18,21-24H2,1-2H3/t29-,30-,34-,38-,39+/m0/s1
• InChIKey: URPGRCJYZGZGGN-CIFUEDBWSA-N
• XLogP: 6.99
• TPSA: 110.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.80
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The IUPAC name of (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 6728342) is (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

What is the SMILES notation for (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The canonical SMILES for (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C[C@H](O)CO)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1.

What is the InChIKey of (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The InChIKey is URPGRCJYZGZGGN-CIFUEDBWSA-N. The full InChI is InChI=1S/C40H46F5NO6/c1-25-4-3-16-38(2)34(32-13-8-27(18-29(48)10-5-25)19-33(32)37(50)28-9-14-35(41)36(42)20-28)15-17-39(38,51)24-46(22-30(49)23-47)21-26-6-11-31(12-7-26)52-40(43,44)45/h4,6-9,11-14,19-20,29-30,34,47-49,51H,3,5,10,15-18,21-24H2,1-2H3/t29-,30-,34-,38-,39+/m0/s1.

What are the key properties of (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 731.80 g/mol, XLogP of 6.99, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 6728342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).