methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate

C40H50NO11P — CID 76658596

About methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate

methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate (PubChem CID 76658596) has the molecular formula C40H50NO11P and a molecular weight of 751.81 g/mol. Its IUPAC name is methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate
• PubChem CID: 76658596
• Molecular Formula: C40H50NO11P
• Molecular Weight: 751.81 g/mol
• Exact Mass: 751.31
• IUPAC Name: methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate
• SMILES: CNC12C=C3C(=O)c4c(OP(=O)(O)O)c5c(c(CC=C(C)C)c4OC34C(C1)C(C)(C)OC4(CC=C(C)C(=O)OC)C2=O)OC(C)(CCC=C(C)C)C=C5
• InChI: InChI=1S/C40H50NO11P/c1-22(2)12-11-17-37(8)18-16-26-31(49-37)25(14-13-23(3)4)32-29(33(26)51-53(45,46)47)30(42)27-20-38(41-9)21-28-36(6,7)52-39(35(38)44,40(27,28)50-32)19-15-24(5)34(43)48-10/h12-13,15-16,18,20,28,41H,11,14,17,19,21H2,1-10H3,(H2,45,46,47)
• InChIKey: VIGFTGLRTPOVHJ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 166.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.81
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

The IUPAC name of methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate (CID 76658596) is methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate.

What is the SMILES notation for methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

The canonical SMILES for methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate is CNC12C=C3C(=O)c4c(OP(=O)(O)O)c5c(c(CC=C(C)C)c4OC34C(C1)C(C)(C)OC4(CC=C(C)C(=O)OC)C2=O)OC(C)(CCC=C(C)C)C=C5.

What is the InChIKey of methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

The InChIKey is VIGFTGLRTPOVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50NO11P/c1-22(2)12-11-17-37(8)18-16-26-31(49-37)25(14-13-23(3)4)32-29(33(26)51-53(45,46)47)30(42)27-20-38(41-9)21-28-36(6,7)52-39(35(38)44,40(27,28)50-32)19-15-24(5)34(43)48-10/h12-13,15-16,18,20,28,41H,11,14,17,19,21H2,1-10H3,(H2,45,46,47).

What are the key properties of methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate has a molecular weight of 751.81 g/mol, XLogP of 6.44, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate is sourced from PubChem (CID 76658596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).