[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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

C44H49ClF3NO6 — CID 6728045

IUPAC[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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)CN(Cc2ccccc2)C[C@H](O)CO)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C[C@@H](O)CC1
InChIInChI=1S/C44H49ClF3NO6/c1-28-7-6-19-42(2)37(18-20-43(42,54)27-49(25-33(52)26-50)24-29-8-4-3-5-9-29)34-14-11-30(21-32(51)13-10-28)22-35(34)41(53)40-17-16-39(55-40)36-23-31(44(46,47)48)12-15-38(36)45/h3-5,7-9,11-12,14-17,22-23,32-33,37,50-52,54H,6,10,13,18-21,24-27H2,1-2H3/t32-,33-,37-,42-,43+/m0/s1
InChIKeyKFGHQRITUVMKGL-ULOHNDRGSA-N
MW780.32 g/mol
LogP8.74
Rot. Bonds10

About [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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 6728045) has the molecular formula C44H49ClF3NO6 and a molecular weight of 780.32 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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 CID6728045
Molecular FormulaC44H49ClF3NO6
Molecular Weight780.32 g/mol
Exact Mass779.32
IUPAC Name[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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)CN(Cc2ccccc2)C[C@H](O)CO)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C[C@@H](O)CC1
InChIInChI=1S/C44H49ClF3NO6/c1-28-7-6-19-42(2)37(18-20-43(42,54)27-49(25-33(52)26-50)24-29-8-4-3-5-9-29)34-14-11-30(21-32(51)13-10-28)22-35(34)41(53)40-17-16-39(55-40)36-23-31(44(46,47)48)12-15-38(36)45/h3-5,7-9,11-12,14-17,22-23,32-33,37,50-52,54H,6,10,13,18-21,24-27H2,1-2H3/t32-,33-,37-,42-,43+/m0/s1
InChIKeyKFGHQRITUVMKGL-ULOHNDRGSA-N
XLogP8.74
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.32
LogP ≤ 58.74
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-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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 6728045) is [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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)CN(Cc2ccccc2)C[C@H](O)CO)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-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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 KFGHQRITUVMKGL-ULOHNDRGSA-N. The full InChI is InChI=1S/C44H49ClF3NO6/c1-28-7-6-19-42(2)37(18-20-43(42,54)27-49(25-33(52)26-50)24-29-8-4-3-5-9-29)34-14-11-30(21-32(51)13-10-28)22-35(34)41(53)40-17-16-39(55-40)36-23-31(44(46,47)48)12-15-38(36)45/h3-5,7-9,11-12,14-17,22-23,32-33,37,50-52,54H,6,10,13,18-21,24-27H2,1-2H3/t32-,33-,37-,42-,43+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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 780.32 g/mol, XLogP of 8.74, 10 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-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]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 6728045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).