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

C46H55ClFNO5S — CID 6728667

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)C[C@@H](O)COCc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1
InChIInChI=1S/C46H55ClFNO5S/c1-32-9-7-21-45(2)41(38-18-16-34(25-35(50)17-15-32)26-39(38)44(52)27-40-42(47)13-6-14-43(40)48)19-22-46(45,53)31-49(23-20-37-12-8-24-55-37)28-36(51)30-54-29-33-10-4-3-5-11-33/h3-6,8-14,16,18,24,26,35-36,41,50-51,53H,7,15,17,19-23,25,27-31H2,1-2H3/t35-,36+,41-,45-,46+/m0/s1
InChIKeyCJMHIOILIHZLMX-RDCJSBRZSA-N
MW788.47 g/mol
LogP9.13
Rot. Bonds14

About 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]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]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 6728667) has the molecular formula C46H55ClFNO5S and a molecular weight of 788.47 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]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
PubChem CID6728667
Molecular FormulaC46H55ClFNO5S
Molecular Weight788.47 g/mol
Exact Mass787.35
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)C[C@@H](O)COCc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1
InChIInChI=1S/C46H55ClFNO5S/c1-32-9-7-21-45(2)41(38-18-16-34(25-35(50)17-15-32)26-39(38)44(52)27-40-42(47)13-6-14-43(40)48)19-22-46(45,53)31-49(23-20-37-12-8-24-55-37)28-36(51)30-54-29-33-10-4-3-5-11-33/h3-6,8-14,16,18,24,26,35-36,41,50-51,53H,7,15,17,19-23,25,27-31H2,1-2H3/t35-,36+,41-,45-,46+/m0/s1
InChIKeyCJMHIOILIHZLMX-RDCJSBRZSA-N
XLogP9.13
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.47
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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]-(2-thiophen-2-ylethyl)amino]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]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 6728667) is 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]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]-(2-thiophen-2-ylethyl)amino]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]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)C[C@@H](O)COCc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The InChIKey is CJMHIOILIHZLMX-RDCJSBRZSA-N. The full InChI is InChI=1S/C46H55ClFNO5S/c1-32-9-7-21-45(2)41(38-18-16-34(25-35(50)17-15-32)26-39(38)44(52)27-40-42(47)13-6-14-43(40)48)19-22-46(45,53)31-49(23-20-37-12-8-24-55-37)28-36(51)30-54-29-33-10-4-3-5-11-33/h3-6,8-14,16,18,24,26,35-36,41,50-51,53H,7,15,17,19-23,25,27-31H2,1-2H3/t35-,36+,41-,45-,46+/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]-(2-thiophen-2-ylethyl)amino]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]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone has a molecular weight of 788.47 g/mol, XLogP of 9.13, 14 rotatable bonds, 3 hydrogen bond donors, and 7 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]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is sourced from PubChem (CID 6728667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).