[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone

C44H58F3NO5 — CID 6727585

IUPAC[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H](O)CO)CC23CC4CC(CC(C4)C2)C3)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1
InChIInChI=1S/C44H58F3NO5/c1-28-5-4-13-41(2)39(12-14-43(41,53)27-48(24-36(51)25-49)26-42-21-30-15-31(22-42)17-32(16-30)23-42)37-11-9-29(18-35(50)10-8-28)19-38(37)40(52)33-6-3-7-34(20-33)44(45,46)47/h3,5-7,9,11,19-20,30-32,35-36,39,49-51,53H,4,8,10,12-18,21-27H2,1-2H3/t30?,31?,32?,35-,36-,39-,41-,42?,43+/m0/s1
InChIKeyVOSWMCGTAAZECB-XDWCOOPSSA-N
MW737.94 g/mol
LogP7.85
Rot. Bonds9

About [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone

[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 6727585) has the molecular formula C44H58F3NO5 and a molecular weight of 737.94 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID6727585
Molecular FormulaC44H58F3NO5
Molecular Weight737.94 g/mol
Exact Mass737.43
IUPAC Name[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H](O)CO)CC23CC4CC(CC(C4)C2)C3)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1
InChIInChI=1S/C44H58F3NO5/c1-28-5-4-13-41(2)39(12-14-43(41,53)27-48(24-36(51)25-49)26-42-21-30-15-31(22-42)17-32(16-30)23-42)37-11-9-29(18-35(50)10-8-28)19-38(37)40(52)33-6-3-7-34(20-33)44(45,46)47/h3,5-7,9,11,19-20,30-32,35-36,39,49-51,53H,4,8,10,12-18,21-27H2,1-2H3/t30?,31?,32?,35-,36-,39-,41-,42?,43+/m0/s1
InChIKeyVOSWMCGTAAZECB-XDWCOOPSSA-N
XLogP7.85
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.94
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
CID 4095420
1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea
CID 4086293
[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 6725428
[(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]-phenylmethanone
CID 6728036
[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 4990857
[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]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 6727604
(3,4-difluorophenyl)-[(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]methanone
CID 6728342
[(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]-(2-phenylphenyl)methanone
CID 6728047
[(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
(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6727733
1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 5095411
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone (CID 6727585) is [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H](O)CO)CC23CC4CC(CC(C4)C2)C3)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1.
What is the InChIKey of [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is VOSWMCGTAAZECB-XDWCOOPSSA-N. The full InChI is InChI=1S/C44H58F3NO5/c1-28-5-4-13-41(2)39(12-14-43(41,53)27-48(24-36(51)25-49)26-42-21-30-15-31(22-42)17-32(16-30)23-42)37-11-9-29(18-35(50)10-8-28)19-38(37)40(52)33-6-3-7-34(20-33)44(45,46)47/h3,5-7,9,11,19-20,30-32,35-36,39,49-51,53H,4,8,10,12-18,21-27H2,1-2H3/t30?,31?,32?,35-,36-,39-,41-,42?,43+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone?
[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 737.94 g/mol, XLogP of 7.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(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]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 6727585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).