[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C48H63F3N4O8 — CID 73438035

IUPAC[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(Cc3ccc(C(F)(F)F)cc3)C34CC5CC(CC(C5)C3)C4)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIInChI=1S/C48H63F3N4O8/c1-27-16-36-41(53-14-15-55(26-31-10-12-35(13-11-31)48(49,50)51)47-23-32-19-33(24-47)21-34(20-32)25-47)38(56)22-37(43(36)58)54-45(59)28(2)8-7-9-39(61-5)44(63-46(52)60)30(4)18-29(3)42(57)40(17-27)62-6/h7-13,18,22,27,29,32-34,39-40,42,44,53,57H,14-17,19-21,23-26H2,1-6H3,(H2,52,60)(H,54,59)/b9-7-,28-8+,30-18+/t27-,29+,32?,33?,34?,39+,40+,42-,44+,47?/m1/s1
InChIKeyIAEOTBLLICAPQU-BGJWMLAISA-N
MW881.05 g/mol
LogP6.84
Rot. Bonds10

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 73438035) has the molecular formula C48H63F3N4O8 and a molecular weight of 881.05 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

Compound Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
PubChem CID73438035
Molecular FormulaC48H63F3N4O8
Molecular Weight881.05 g/mol
Exact Mass880.46
IUPAC Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(Cc3ccc(C(F)(F)F)cc3)C34CC5CC(CC(C5)C3)C4)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIInChI=1S/C48H63F3N4O8/c1-27-16-36-41(53-14-15-55(26-31-10-12-35(13-11-31)48(49,50)51)47-23-32-19-33(24-47)21-34(20-32)25-47)38(56)22-37(43(36)58)54-45(59)28(2)8-7-9-39(61-5)44(63-46(52)60)30(4)18-29(3)42(57)40(17-27)62-6/h7-13,18,22,27,29,32-34,39-40,42,44,53,57H,14-17,19-21,23-26H2,1-6H3,(H2,52,60)(H,54,59)/b9-7-,28-8+,30-18+/t27-,29+,32?,33?,34?,39+,40+,42-,44+,47?/m1/s1
InChIKeyIAEOTBLLICAPQU-BGJWMLAISA-N
XLogP6.84
TPSA169.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.05
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 73438035) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.
What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(Cc3ccc(C(F)(F)F)cc3)C34CC5CC(CC(C5)C3)C4)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O.
What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The InChIKey is IAEOTBLLICAPQU-BGJWMLAISA-N. The full InChI is InChI=1S/C48H63F3N4O8/c1-27-16-36-41(53-14-15-55(26-31-10-12-35(13-11-31)48(49,50)51)47-23-32-19-33(24-47)21-34(20-32)25-47)38(56)22-37(43(36)58)54-45(59)28(2)8-7-9-39(61-5)44(63-46(52)60)30(4)18-29(3)42(57)40(17-27)62-6/h7-13,18,22,27,29,32-34,39-40,42,44,53,57H,14-17,19-21,23-26H2,1-6H3,(H2,52,60)(H,54,59)/b9-7-,28-8+,30-18+/t27-,29+,32?,33?,34?,39+,40+,42-,44+,47?/m1/s1.
What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 881.05 g/mol, XLogP of 6.84, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 73438035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).