[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone

C47H52F3NO4 — CID 6725449

IUPAC[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1
InChIInChI=1S/C47H52F3NO4/c1-32-12-10-25-44(2)41(39-23-21-33(28-38(52)22-20-32)29-40(39)43(53)34-13-9-18-37(30-34)47(48,49)50)24-26-45(44,54)31-51-27-11-19-42(51)46(55,35-14-5-3-6-15-35)36-16-7-4-8-17-36/h3-9,12-18,21,23,29-30,38,41-42,52,54-55H,10-11,19-20,22,24-28,31H2,1-2H3/t38-,41-,42+,44-,45+/m0/s1
InChIKeySFZYVQBFZUSOLV-LQERIAGGSA-N
MW751.93 g/mol
LogP9.38
Rot. Bonds7

About [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone

[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 6725449) has the molecular formula C47H52F3NO4 and a molecular weight of 751.93 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID6725449
Molecular FormulaC47H52F3NO4
Molecular Weight751.93 g/mol
Exact Mass751.38
IUPAC Name[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1
InChIInChI=1S/C47H52F3NO4/c1-32-12-10-25-44(2)41(39-23-21-33(28-38(52)22-20-32)29-40(39)43(53)34-13-9-18-37(30-34)47(48,49)50)24-26-45(44,54)31-51-27-11-19-42(51)46(55,35-14-5-3-6-15-35)36-16-7-4-8-17-36/h3-9,12-18,21,23,29-30,38,41-42,52,54-55H,10-11,19-20,22,24-28,31H2,1-2H3/t38-,41-,42+,44-,45+/m0/s1
InChIKeySFZYVQBFZUSOLV-LQERIAGGSA-N
XLogP9.38
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.93
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone (CID 6725449) is [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1.
What is the InChIKey of [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is SFZYVQBFZUSOLV-LQERIAGGSA-N. The full InChI is InChI=1S/C47H52F3NO4/c1-32-12-10-25-44(2)41(39-23-21-33(28-38(52)22-20-32)29-40(39)43(53)34-13-9-18-37(30-34)47(48,49)50)24-26-45(44,54)31-51-27-11-19-42(51)46(55,35-14-5-3-6-15-35)36-16-7-4-8-17-36/h3-9,12-18,21,23,29-30,38,41-42,52,54-55H,10-11,19-20,22,24-28,31H2,1-2H3/t38-,41-,42+,44-,45+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone?
[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 751.93 g/mol, XLogP of 9.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 6725449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).