methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

C43H58NO18P3 — CID 76658626

About methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (PubChem CID 76658626) has the molecular formula C43H58NO18P3 and a molecular weight of 969.85 g/mol. Its IUPAC name is methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
• PubChem CID: 76658626
• Molecular Formula: C43H58NO18P3
• Molecular Weight: 969.85 g/mol
• Exact Mass: 969.29
• IUPAC Name: methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(N1CCOCC1)C1C(=O)c4c(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
• InChI: InChI=1S/C43H58NO18P3/c1-24(2)11-10-16-41(8)17-15-28-35(57-41)27(13-12-25(3)4)36-31(37(28)59-64(51,52)62-65(53,54)61-63(48,49)50)34(45)32-33(44-19-21-56-22-20-44)29-23-30-40(6,7)60-42(38(29)46,43(30,32)58-36)18-14-26(5)39(47)55-9/h11-12,14-15,17,29-30,32-33H,10,13,16,18-23H2,1-9H3,(H,51,52)(H,53,54)(H2,48,49,50)
• InChIKey: UNDXWNRBVCUOKO-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 260.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.85
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (CID 76658626) is methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(N1CCOCC1)C1C(=O)c4c(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5.

What is the InChIKey of methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?

The InChIKey is UNDXWNRBVCUOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58NO18P3/c1-24(2)11-10-16-41(8)17-15-28-35(57-41)27(13-12-25(3)4)36-31(37(28)59-64(51,52)62-65(53,54)61-63(48,49)50)34(45)32-33(44-19-21-56-22-20-44)29-23-30-40(6,7)60-42(38(29)46,43(30,32)58-36)18-14-26(5)39(47)55-9/h11-12,14-15,17,29-30,32-33H,10,13,16,18-23H2,1-9H3,(H,51,52)(H,53,54)(H2,48,49,50).

What are the key properties of methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?

methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate has a molecular weight of 969.85 g/mol, XLogP of 6.72, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 76658626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).