[19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C52H77N2O17P3 — CID 76658659

About [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 76658659) has the molecular formula C52H77N2O17P3 and a molecular weight of 1095.11 g/mol. Its IUPAC name is [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 76658659
• Molecular Formula: C52H77N2O17P3
• Molecular Weight: 1095.11 g/mol
• Exact Mass: 1094.44
• IUPAC Name: [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: CCCCCN(CCCCC)C(=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/C52H77N2O17P3/c1-11-13-15-26-54(27-16-14-12-2)48(57)35(7)21-25-51-47(56)38-32-39(49(8,9)69-51)52(51)41(42(38)53-28-30-65-31-29-53)43(55)40-45(67-52)36(20-19-34(5)6)44-37(22-24-50(10,66-44)23-17-18-33(3)4)46(40)68-73(61,62)71-74(63,64)70-72(58,59)60/h18-19,21-22,24,38-39,41-42H,11-17,20,23,25-32H2,1-10H3,(H,61,62)(H,63,64)(H2,58,59,60)
• InChIKey: QGTYSOODKAJQFX-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 254.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.11
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 76658659) is [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CCCCCN(CCCCC)C(=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 [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The InChIKey is QGTYSOODKAJQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77N2O17P3/c1-11-13-15-26-54(27-16-14-12-2)48(57)35(7)21-25-51-47(56)38-32-39(49(8,9)69-51)52(51)41(42(38)53-28-30-65-31-29-53)43(55)40-45(67-52)36(20-19-34(5)6)44-37(22-24-50(10,66-44)23-17-18-33(3)4)46(40)68-73(61,62)71-74(63,64)70-72(58,59)60/h18-19,21-22,24,38-39,41-42H,11-17,20,23,25-32H2,1-10H3,(H,61,62)(H,63,64)(H2,58,59,60).

What are the key properties of [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

[19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 1095.11 g/mol, XLogP of 9.75, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [19-[4-(dipentylamino)-3-methyl-4-oxobut-2-enyl]-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-12-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 76658659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).