(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C42H57F2NO5 — CID 6727733

About (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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 6727733) has the molecular formula C42H57F2NO5 and a molecular weight of 693.92 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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: 6727733
• Molecular Formula: C42H57F2NO5
• Molecular Weight: 693.92 g/mol
• Exact Mass: 693.42
• IUPAC Name: (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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(C[C@H](O)CO)C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
• InChI: InChI=1S/C42H57F2NO5/c1-26-6-5-16-41(4)35(15-17-42(41,50)25-45(23-32(48)24-46)22-29-9-11-30-21-36(29)40(30,2)3)33-13-8-27(18-31(47)12-7-26)19-34(33)39(49)28-10-14-37(43)38(44)20-28/h6,8,10,13-14,19-20,29-32,35-36,46-48,50H,5,7,9,11-12,15-18,21-25H2,1-4H3/t29-,30-,31-,32-,35-,36-,41-,42+/m0/s1
• InChIKey: KEVJWYRVUZQVMW-KHJWMAFYSA-N
• XLogP: 6.96
• TPSA: 101.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.92
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
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 (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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 6727733) is (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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(C[C@H](O)CO)C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)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]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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 KEVJWYRVUZQVMW-KHJWMAFYSA-N. The full InChI is InChI=1S/C42H57F2NO5/c1-26-6-5-16-41(4)35(15-17-42(41,50)25-45(23-32(48)24-46)22-29-9-11-30-21-36(29)40(30,2)3)33-13-8-27(18-31(47)12-7-26)19-34(33)39(49)28-10-14-37(43)38(44)20-28/h6,8,10,13-14,19-20,29-32,35-36,46-48,50H,5,7,9,11-12,15-18,21-25H2,1-4H3/t29-,30-,31-,32-,35-,36-,41-,42+/m0/s1.

What are the key properties of (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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 693.92 g/mol, XLogP of 6.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]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 6727733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).