[(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate

C42H59N5O7 — CID 155535771

IUPAC[(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCC/C=C/COC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@H](C#N)N12)N3C
InChIInChI=1S/C42H59N5O7/c1-8-9-10-11-12-13-14-15-16-17-18-54-42(51)45-27(4)41(50)44-24-33-34-28(19-25(2)39(52-6)37(34)48)22-31-36-35-29(20-26(3)40(53-7)38(35)49)21-30(46(36)5)32(23-43)47(31)33/h16-17,19-20,27,30-33,36,48-49H,8-15,18,21-22,24H2,1-7H3,(H,44,50)(H,45,51)/b17-16+/t27-,30-,31-,32-,33-,36-/m0/s1
InChIKeyFQOLVPKHPUPXML-LXNAFVPJSA-N
MW745.96 g/mol
LogP6.43
Rot. Bonds16

About [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate

[(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 155535771) has the molecular formula C42H59N5O7 and a molecular weight of 745.96 g/mol. Its IUPAC name is [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID155535771
Molecular FormulaC42H59N5O7
Molecular Weight745.96 g/mol
Exact Mass745.44
IUPAC Name[(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCC/C=C/COC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@H](C#N)N12)N3C
InChIInChI=1S/C42H59N5O7/c1-8-9-10-11-12-13-14-15-16-17-18-54-42(51)45-27(4)41(50)44-24-33-34-28(19-25(2)39(52-6)37(34)48)22-31-36-35-29(20-26(3)40(53-7)38(35)49)21-30(46(36)5)32(23-43)47(31)33/h16-17,19-20,27,30-33,36,48-49H,8-15,18,21-22,24H2,1-7H3,(H,44,50)(H,45,51)/b17-16+/t27-,30-,31-,32-,33-,36-/m0/s1
InChIKeyFQOLVPKHPUPXML-LXNAFVPJSA-N
XLogP6.43
TPSA156.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.96
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate (CID 155535771) is [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate is CCCCCCCCC/C=C/COC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@H](C#N)N12)N3C.
What is the InChIKey of [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FQOLVPKHPUPXML-LXNAFVPJSA-N. The full InChI is InChI=1S/C42H59N5O7/c1-8-9-10-11-12-13-14-15-16-17-18-54-42(51)45-27(4)41(50)44-24-33-34-28(19-25(2)39(52-6)37(34)48)22-31-36-35-29(20-26(3)40(53-7)38(35)49)21-30(46(36)5)32(23-43)47(31)33/h16-17,19-20,27,30-33,36,48-49H,8-15,18,21-22,24H2,1-7H3,(H,44,50)(H,45,51)/b17-16+/t27-,30-,31-,32-,33-,36-/m0/s1.
What are the key properties of [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?
[(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 745.96 g/mol, XLogP of 6.43, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-dodec-2-enyl] N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155535771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).