(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C38H43F2NO3 — CID 6725479

About (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 6725479) has the molecular formula C38H43F2NO3 and a molecular weight of 599.76 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• PubChem CID: 6725479
• Molecular Formula: C38H43F2NO3
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.32
• IUPAC Name: (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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)CN2CCc3ccccc3C2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
• InChI: InChI=1S/C38H43F2NO3/c1-25-6-5-17-37(2)33(15-18-38(37,44)24-41-19-16-27-7-3-4-8-29(27)23-41)31-13-10-26(20-30(42)12-9-25)21-32(31)36(43)28-11-14-34(39)35(40)22-28/h3-4,6-8,10-11,13-14,21-22,30,33,42,44H,5,9,12,15-20,23-24H2,1-2H3/t30-,33-,37-,38+/m0/s1
• InChIKey: VVTRZFIXUMXLBQ-ZLLWLRCCSA-N
• XLogP: 7.29
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 6725479) is (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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)CN2CCc3ccccc3C2)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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The InChIKey is VVTRZFIXUMXLBQ-ZLLWLRCCSA-N. The full InChI is InChI=1S/C38H43F2NO3/c1-25-6-5-17-37(2)33(15-18-38(37,44)24-41-19-16-27-7-3-4-8-29(27)23-41)31-13-10-26(20-30(42)12-9-25)21-32(31)36(43)28-11-14-34(39)35(40)22-28/h3-4,6-8,10-11,13-14,21-22,30,33,42,44H,5,9,12,15-20,23-24H2,1-2H3/t30-,33-,37-,38+/m0/s1.

What are the key properties of (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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 599.76 g/mol, XLogP of 7.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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 6725479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).