[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone

C45H48Cl2F3NO5 — CID 6725522

IUPAC[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C[C@@H](O)CC1
InChIInChI=1S/C45H48Cl2F3NO5/c1-28-4-3-18-42(2)37(17-19-44(42,55)27-51-22-20-43(54,21-23-51)30-7-10-32(46)11-8-30)34-13-6-29(24-33(52)12-5-28)25-35(34)41(53)40-16-15-39(56-40)36-26-31(45(48,49)50)9-14-38(36)47/h4,6-11,13-16,25-26,33,37,52,54-55H,3,5,12,17-24,27H2,1-2H3/t33-,37-,42-,44+/m0/s1
InChIKeyTYQFATCVCYJSAG-YWAMXGGZSA-N
MW810.78 g/mol
LogP10.53
Rot. Bonds6

About [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone

[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone (PubChem CID 6725522) has the molecular formula C45H48Cl2F3NO5 and a molecular weight of 810.78 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
PubChem CID6725522
Molecular FormulaC45H48Cl2F3NO5
Molecular Weight810.78 g/mol
Exact Mass809.29
IUPAC Name[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C[C@@H](O)CC1
InChIInChI=1S/C45H48Cl2F3NO5/c1-28-4-3-18-42(2)37(17-19-44(42,55)27-51-22-20-43(54,21-23-51)30-7-10-32(46)11-8-30)34-13-6-29(24-33(52)12-5-28)25-35(34)41(53)40-16-15-39(56-40)36-26-31(45(48,49)50)9-14-38(36)47/h4,6-11,13-16,25-26,33,37,52,54-55H,3,5,12,17-24,27H2,1-2H3/t33-,37-,42-,44+/m0/s1
InChIKeyTYQFATCVCYJSAG-YWAMXGGZSA-N
XLogP10.53
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.78
LogP ≤ 510.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The IUPAC name of [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone (CID 6725522) is [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C[C@@H](O)CC1.
What is the InChIKey of [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The InChIKey is TYQFATCVCYJSAG-YWAMXGGZSA-N. The full InChI is InChI=1S/C45H48Cl2F3NO5/c1-28-4-3-18-42(2)37(17-19-44(42,55)27-51-22-20-43(54,21-23-51)30-7-10-32(46)11-8-30)34-13-6-29(24-33(52)12-5-28)25-35(34)41(53)40-16-15-39(56-40)36-26-31(45(48,49)50)9-14-38(36)47/h4,6-11,13-16,25-26,33,37,52,54-55H,3,5,12,17-24,27H2,1-2H3/t33-,37-,42-,44+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?
[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone has a molecular weight of 810.78 g/mol, XLogP of 10.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone is sourced from PubChem (CID 6725522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).