[(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]-(furan-2-yl)methanone

C38H46F3NO7 — CID 6728347

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]-(furan-2-yl)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)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C38H46F3NO7/c1-25-5-3-16-36(2)33(31-14-10-27(19-28(44)11-7-25)20-32(31)35(46)34-6-4-18-48-34)15-17-37(36,47)24-42(22-29(45)23-43)21-26-8-12-30(13-9-26)49-38(39,40)41/h4-6,8-10,12-14,18,20,28-29,33,43-45,47H,3,7,11,15-17,19,21-24H2,1-2H3/t28-,29-,33-,36-,37+/m0/s1
InChIKeyRJBBCRUFJCAGNS-HEILVBRUSA-N
MW685.78 g/mol
LogP6.30
Rot. Bonds10

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]-(furan-2-yl)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]-(furan-2-yl)methanone (PubChem CID 6728347) has the molecular formula C38H46F3NO7 and a molecular weight of 685.78 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]-(furan-2-yl)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]-(furan-2-yl)methanone
PubChem CID6728347
Molecular FormulaC38H46F3NO7
Molecular Weight685.78 g/mol
Exact Mass685.32
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]-(furan-2-yl)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)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C38H46F3NO7/c1-25-5-3-16-36(2)33(31-14-10-27(19-28(44)11-7-25)20-32(31)35(46)34-6-4-18-48-34)15-17-37(36,47)24-42(22-29(45)23-43)21-26-8-12-30(13-9-26)49-38(39,40)41/h4-6,8-10,12-14,18,20,28-29,33,43-45,47H,3,7,11,15-17,19,21-24H2,1-2H3/t28-,29-,33-,36-,37+/m0/s1
InChIKeyRJBBCRUFJCAGNS-HEILVBRUSA-N
XLogP6.30
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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]-(furan-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-(furan-2-yl)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]-(furan-2-yl)methanone (CID 6728347) 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]-(furan-2-yl)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]-(furan-2-yl)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]-(furan-2-yl)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)c2ccco2)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]-(furan-2-yl)methanone?
The InChIKey is RJBBCRUFJCAGNS-HEILVBRUSA-N. The full InChI is InChI=1S/C38H46F3NO7/c1-25-5-3-16-36(2)33(31-14-10-27(19-28(44)11-7-25)20-32(31)35(46)34-6-4-18-48-34)15-17-37(36,47)24-42(22-29(45)23-43)21-26-8-12-30(13-9-26)49-38(39,40)41/h4-6,8-10,12-14,18,20,28-29,33,43-45,47H,3,7,11,15-17,19,21-24H2,1-2H3/t28-,29-,33-,36-,37+/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]-(furan-2-yl)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]-(furan-2-yl)methanone has a molecular weight of 685.78 g/mol, XLogP of 6.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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]-(furan-2-yl)methanone is sourced from PubChem (CID 6728347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).