methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate

C50H62N6O9 — CID 136641983

IUPACmethyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5ncn1n5)c1c(OC(=O)CCC(=O)N5CCN(C)CC5)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C50H62N6O9/c1-28(2)12-11-19-48(8)20-18-32-41(63-48)31(14-13-29(3)4)43-37(42(32)62-36(58)16-15-35(57)55-24-22-54(9)23-25-55)39-38-40(56-27-51-46(52-39)53-56)33-26-34-47(6,7)65-49(44(33)59,50(34,38)64-43)21-17-30(5)45(60)61-10/h12-13,17-18,20,27,33-34,40H,11,14-16,19,21-26H2,1-10H3,(H,52,53)/b30-17-
InChIKeyRWJQIVWPODOMIB-LQNQUEJISA-N
MW891.08 g/mol
LogP6.94
Rot. Bonds12

About methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate

methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate (PubChem CID 136641983) has the molecular formula C50H62N6O9 and a molecular weight of 891.08 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate
PubChem CID136641983
Molecular FormulaC50H62N6O9
Molecular Weight891.08 g/mol
Exact Mass890.46
IUPAC Namemethyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5ncn1n5)c1c(OC(=O)CCC(=O)N5CCN(C)CC5)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C50H62N6O9/c1-28(2)12-11-19-48(8)20-18-32-41(63-48)31(14-13-29(3)4)43-37(42(32)62-36(58)16-15-35(57)55-24-22-54(9)23-25-55)39-38-40(56-27-51-46(52-39)53-56)33-26-34-47(6,7)65-49(44(33)59,50(34,38)64-43)21-17-30(5)45(60)61-10/h12-13,17-18,20,27,33-34,40H,11,14-16,19,21-26H2,1-10H3,(H,52,53)/b30-17-
InChIKeyRWJQIVWPODOMIB-LQNQUEJISA-N
XLogP6.94
TPSA163.65 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.08
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate (CID 136641983) is methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5ncn1n5)c1c(OC(=O)CCC(=O)N5CCN(C)CC5)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate?
The InChIKey is RWJQIVWPODOMIB-LQNQUEJISA-N. The full InChI is InChI=1S/C50H62N6O9/c1-28(2)12-11-19-48(8)20-18-32-41(63-48)31(14-13-29(3)4)43-37(42(32)62-36(58)16-15-35(57)55-24-22-54(9)23-25-55)39-38-40(56-27-51-46(52-39)53-56)33-26-34-47(6,7)65-49(44(33)59,50(34,38)64-43)21-17-30(5)45(60)61-10/h12-13,17-18,20,27,33-34,40H,11,14-16,19,21-26H2,1-10H3,(H,52,53)/b30-17-.
What are the key properties of methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate?
methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate has a molecular weight of 891.08 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate is sourced from PubChem (CID 136641983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).