(5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide

C35H44F6N2O10 — CID 140555789

IUPAC(5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide
SMILESC[C@@H]1CC[C@H]2C(C(=O)NCCCNC(=O)C3=C(C(F)(F)F)O[C@@H]4OC5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3OC4(C)CCC1[C@]32OO4
InChIInChI=1S/C35H44F6N2O10/c1-16-6-8-20-22(24(34(36,37)38)46-28-32(20)18(16)10-12-30(3,48-28)50-52-32)26(44)42-14-5-15-43-27(45)23-21-9-7-17(2)19-11-13-31(4)49-29(33(19,21)53-51-31)47-25(23)35(39,40)41/h16-21,28-29H,5-15H2,1-4H3,(H,42,44)(H,43,45)/t16-,17-,18?,19?,20+,21+,28-,29-,30?,31?,32-,33-/m1/s1
InChIKeyGNYAQDREUBARGN-FNCHPHAASA-N
MW766.73 g/mol
LogP5.73
Rot. Bonds6

About (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide

(5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide (PubChem CID 140555789) has the molecular formula C35H44F6N2O10 and a molecular weight of 766.73 g/mol. Its IUPAC name is (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide.

Molecular Properties

Compound Name(5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide
PubChem CID140555789
Molecular FormulaC35H44F6N2O10
Molecular Weight766.73 g/mol
Exact Mass766.29
IUPAC Name(5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide
SMILESC[C@@H]1CC[C@H]2C(C(=O)NCCCNC(=O)C3=C(C(F)(F)F)O[C@@H]4OC5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3OC4(C)CCC1[C@]32OO4
InChIInChI=1S/C35H44F6N2O10/c1-16-6-8-20-22(24(34(36,37)38)46-28-32(20)18(16)10-12-30(3,48-28)50-52-32)26(44)42-14-5-15-43-27(45)23-21-9-7-17(2)19-11-13-31(4)49-29(33(19,21)53-51-31)47-25(23)35(39,40)41/h16-21,28-29H,5-15H2,1-4H3,(H,42,44)(H,43,45)/t16-,17-,18?,19?,20+,21+,28-,29-,30?,31?,32-,33-/m1/s1
InChIKeyGNYAQDREUBARGN-FNCHPHAASA-N
XLogP5.73
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.73
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide?
The IUPAC name of (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide (CID 140555789) is (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide.
What is the SMILES notation for (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide?
The canonical SMILES for (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide is C[C@@H]1CC[C@H]2C(C(=O)NCCCNC(=O)C3=C(C(F)(F)F)O[C@@H]4OC5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3OC4(C)CCC1[C@]32OO4.
What is the InChIKey of (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide?
The InChIKey is GNYAQDREUBARGN-FNCHPHAASA-N. The full InChI is InChI=1S/C35H44F6N2O10/c1-16-6-8-20-22(24(34(36,37)38)46-28-32(20)18(16)10-12-30(3,48-28)50-52-32)26(44)42-14-5-15-43-27(45)23-21-9-7-17(2)19-11-13-31(4)49-29(33(19,21)53-51-31)47-25(23)35(39,40)41/h16-21,28-29H,5-15H2,1-4H3,(H,42,44)(H,43,45)/t16-,17-,18?,19?,20+,21+,28-,29-,30?,31?,32-,33-/m1/s1.
What are the key properties of (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide?
(5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide has a molecular weight of 766.73 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide is sourced from PubChem (CID 140555789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).