2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

C43H55ClFNO5 — CID 6727298

About 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 6727298) has the molecular formula C43H55ClFNO5 and a molecular weight of 720.37 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
• PubChem CID: 6727298
• Molecular Formula: C43H55ClFNO5
• Molecular Weight: 720.37 g/mol
• Exact Mass: 719.38
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
• SMILES: CCCN(C[C@@H](O)COCc1ccccc1)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)C[C@@H](O)CCC(C)=CCC[C@@]21C
• InChI: InChI=1S/C43H55ClFNO5/c1-4-22-46(26-34(48)28-51-27-31-11-6-5-7-12-31)29-43(50)21-19-38-35-18-16-32(23-33(47)17-15-30(2)10-9-20-42(38,43)3)24-36(35)41(49)25-37-39(44)13-8-14-40(37)45/h5-8,10-14,16,18,24,33-34,38,47-48,50H,4,9,15,17,19-23,25-29H2,1-3H3/t33-,34+,38-,42-,43+/m0/s1
• InChIKey: IRLSPBXGWCSGRO-WSQKQSKKSA-N
• XLogP: 8.23
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.37
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
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 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 6727298) is 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is CCCN(C[C@@H](O)COCc1ccccc1)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)C[C@@H](O)CCC(C)=CCC[C@@]21C.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The InChIKey is IRLSPBXGWCSGRO-WSQKQSKKSA-N. The full InChI is InChI=1S/C43H55ClFNO5/c1-4-22-46(26-34(48)28-51-27-31-11-6-5-7-12-31)29-43(50)21-19-38-35-18-16-32(23-33(47)17-15-30(2)10-9-20-42(38,43)3)24-36(35)41(49)25-37-39(44)13-8-14-40(37)45/h5-8,10-14,16,18,24,33-34,38,47-48,50H,4,9,15,17,19-23,25-29H2,1-3H3/t33-,34+,38-,42-,43+/m0/s1.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone has a molecular weight of 720.37 g/mol, XLogP of 8.23, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is sourced from PubChem (CID 6727298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).