(6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol

C54H58F12N8O6 — CID 166967015

IUPAC(6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
SMILESCC(C)(C)c1cccc(CC2CCCCC[C@](O)(C(F)(F)F)c3nnc(o3)-c3nc(c(C(F)(F)F)cc3NCC(C)(C)c3cccc(CC4CCCCC[C@](O)(C(F)(F)F)c5nnc(o5)-c5nc(c(C(F)(F)F)cc5N)O4)c3)O2)c1
InChIInChI=1S/C54H58F12N8O6/c1-47(2,3)31-16-12-14-29(22-31)24-33-18-8-6-11-21-50(76,54(64,65)66)46-74-72-44(80-46)40-38(27-36(52(58,59)60)42(70-40)78-33)68-28-48(4,5)32-17-13-15-30(23-32)25-34-19-9-7-10-20-49(75,53(61,62)63)45-73-71-43(79-45)39-37(67)26-35(51(55,56)57)41(69-39)77-34/h12-17,22-23,26-27,33-34,68,75-76H,6-11,18-21,24-25,28,67H2,1-5H3/t33?,34?,49-,50-/m1/s1
InChIKeyHWCOCTHOTITADG-VRCNMZRUSA-N
MW1143.08 g/mol
LogP13.29
Rot. Bonds8

About (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol

(6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol (PubChem CID 166967015) has the molecular formula C54H58F12N8O6 and a molecular weight of 1143.08 g/mol. Its IUPAC name is (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol.

Molecular Properties

Compound Name(6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
PubChem CID166967015
Molecular FormulaC54H58F12N8O6
Molecular Weight1143.08 g/mol
Exact Mass1142.43
IUPAC Name(6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
SMILESCC(C)(C)c1cccc(CC2CCCCC[C@](O)(C(F)(F)F)c3nnc(o3)-c3nc(c(C(F)(F)F)cc3NCC(C)(C)c3cccc(CC4CCCCC[C@](O)(C(F)(F)F)c5nnc(o5)-c5nc(c(C(F)(F)F)cc5N)O4)c3)O2)c1
InChIInChI=1S/C54H58F12N8O6/c1-47(2,3)31-16-12-14-29(22-31)24-33-18-8-6-11-21-50(76,54(64,65)66)46-74-72-44(80-46)40-38(27-36(52(58,59)60)42(70-40)78-33)68-28-48(4,5)32-17-13-15-30(23-32)25-34-19-9-7-10-20-49(75,53(61,62)63)45-73-71-43(79-45)39-37(67)26-35(51(55,56)57)41(69-39)77-34/h12-17,22-23,26-27,33-34,68,75-76H,6-11,18-21,24-25,28,67H2,1-5H3/t33?,34?,49-,50-/m1/s1
InChIKeyHWCOCTHOTITADG-VRCNMZRUSA-N
XLogP13.29
TPSA200.59 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.08
LogP ≤ 513.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The IUPAC name of (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol (CID 166967015) is (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol.
What is the SMILES notation for (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The canonical SMILES for (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol is CC(C)(C)c1cccc(CC2CCCCC[C@](O)(C(F)(F)F)c3nnc(o3)-c3nc(c(C(F)(F)F)cc3NCC(C)(C)c3cccc(CC4CCCCC[C@](O)(C(F)(F)F)c5nnc(o5)-c5nc(c(C(F)(F)F)cc5N)O4)c3)O2)c1.
What is the InChIKey of (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The InChIKey is HWCOCTHOTITADG-VRCNMZRUSA-N. The full InChI is InChI=1S/C54H58F12N8O6/c1-47(2,3)31-16-12-14-29(22-31)24-33-18-8-6-11-21-50(76,54(64,65)66)46-74-72-44(80-46)40-38(27-36(52(58,59)60)42(70-40)78-33)68-28-48(4,5)32-17-13-15-30(23-32)25-34-19-9-7-10-20-49(75,53(61,62)63)45-73-71-43(79-45)39-37(67)26-35(51(55,56)57)41(69-39)77-34/h12-17,22-23,26-27,33-34,68,75-76H,6-11,18-21,24-25,28,67H2,1-5H3/t33?,34?,49-,50-/m1/s1.
What are the key properties of (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
(6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol has a molecular weight of 1143.08 g/mol, XLogP of 13.29, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol is sourced from PubChem (CID 166967015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).