[(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]-(2-phenylphenyl)methanone

C46H52F3NO6 — CID 6728352

IUPAC[(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]-(2-phenylphenyl)methanone
SMILESCC1=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)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C46H52F3NO6/c1-31-9-8-23-44(2)42(22-24-45(44,55)30-50(28-36(53)29-51)27-32-15-19-37(20-16-32)56-46(47,48)49)39-21-17-33(25-35(52)18-14-31)26-41(39)43(54)40-13-7-6-12-38(40)34-10-4-3-5-11-34/h3-7,9-13,15-17,19-21,26,35-36,42,51-53,55H,8,14,18,22-25,27-30H2,1-2H3/t35-,36-,42-,44-,45+/m0/s1
InChIKeySEWUNVCCMNXQDP-NKARMLELSA-N
MW771.92 g/mol
LogP8.38
Rot. Bonds11

About [(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]-(2-phenylphenyl)methanone

[(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]-(2-phenylphenyl)methanone (PubChem CID 6728352) has the molecular formula C46H52F3NO6 and a molecular weight of 771.92 g/mol. Its IUPAC name is [(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]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[(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]-(2-phenylphenyl)methanone
PubChem CID6728352
Molecular FormulaC46H52F3NO6
Molecular Weight771.92 g/mol
Exact Mass771.37
IUPAC Name[(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]-(2-phenylphenyl)methanone
SMILESCC1=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)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C46H52F3NO6/c1-31-9-8-23-44(2)42(22-24-45(44,55)30-50(28-36(53)29-51)27-32-15-19-37(20-16-32)56-46(47,48)49)39-21-17-33(25-35(52)18-14-31)26-41(39)43(54)40-13-7-6-12-38(40)34-10-4-3-5-11-34/h3-7,9-13,15-17,19-21,26,35-36,42,51-53,55H,8,14,18,22-25,27-30H2,1-2H3/t35-,36-,42-,44-,45+/m0/s1
InChIKeySEWUNVCCMNXQDP-NKARMLELSA-N
XLogP8.38
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.92
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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]-(2-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]-(2-phenylphenyl)methanone?
The IUPAC name of [(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]-(2-phenylphenyl)methanone (CID 6728352) is [(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]-(2-phenylphenyl)methanone.
What is the SMILES notation for [(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]-(2-phenylphenyl)methanone?
The canonical SMILES for [(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]-(2-phenylphenyl)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)c2ccccc2-c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of [(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]-(2-phenylphenyl)methanone?
The InChIKey is SEWUNVCCMNXQDP-NKARMLELSA-N. The full InChI is InChI=1S/C46H52F3NO6/c1-31-9-8-23-44(2)42(22-24-45(44,55)30-50(28-36(53)29-51)27-32-15-19-37(20-16-32)56-46(47,48)49)39-21-17-33(25-35(52)18-14-31)26-41(39)43(54)40-13-7-6-12-38(40)34-10-4-3-5-11-34/h3-7,9-13,15-17,19-21,26,35-36,42,51-53,55H,8,14,18,22-25,27-30H2,1-2H3/t35-,36-,42-,44-,45+/m0/s1.
What are the key properties of [(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]-(2-phenylphenyl)methanone?
[(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]-(2-phenylphenyl)methanone has a molecular weight of 771.92 g/mol, XLogP of 8.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-(2-phenylphenyl)methanone is sourced from PubChem (CID 6728352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).