methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate

C48H59N3O12 — CID 71261116

About methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate

methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate (PubChem CID 71261116) has the molecular formula C48H59N3O12 and a molecular weight of 870.01 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate
• PubChem CID: 71261116
• Molecular Formula: C48H59N3O12
• Molecular Weight: 870.01 g/mol
• Exact Mass: 869.41
• IUPAC Name: methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate
• SMILES: COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
• InChI: InChI=1S/C48H59N3O12/c1-23(2)11-10-16-46(8)17-15-27-38(61-46)26(13-12-24(3)4)40-31(39(27)60-43-37(55)36(54)35(53)29(22-52)59-43)33-32-34(51-20-19-49-44(51)50-33)28-21-30-45(6,7)63-47(41(28)56,48(30,32)62-40)18-14-25(5)42(57)58-9/h11-12,14-15,17,19-20,28-30,34-37,43,52-55H,10,13,16,18,21-22H2,1-9H3,(H,49,50)/b25-14-/t28?,29-,30?,34?,35-,36+,37-,43+,46?,47?,48?/m0/s1
• InChIKey: VUWNDFFREVWMSR-DQKYORQESA-N
• XLogP: 5.27
• TPSA: 200.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.01
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate?

The IUPAC name of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate (CID 71261116) is methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate.

What is the SMILES notation for methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate?

The canonical SMILES for methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)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-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate?

The InChIKey is VUWNDFFREVWMSR-DQKYORQESA-N. The full InChI is InChI=1S/C48H59N3O12/c1-23(2)11-10-16-46(8)17-15-27-38(61-46)26(13-12-24(3)4)40-31(39(27)60-43-37(55)36(54)35(53)29(22-52)59-43)33-32-34(51-20-19-49-44(51)50-33)28-21-30-45(6,7)63-47(41(28)56,48(30,32)62-40)18-14-25(5)42(57)58-9/h11-12,14-15,17,19-20,28-30,34-37,43,52-55H,10,13,16,18,21-22H2,1-9H3,(H,49,50)/b25-14-/t28?,29-,30?,34?,35-,36+,37-,43+,46?,47?,48?/m0/s1.

What are the key properties of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate?

methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate has a molecular weight of 870.01 g/mol, XLogP of 5.27, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate is sourced from PubChem (CID 71261116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).