benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate

C58H69N2O14P — CID 76658671

About benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate

benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate (PubChem CID 76658671) has the molecular formula C58H69N2O14P and a molecular weight of 1049.16 g/mol. Its IUPAC name is benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate
• PubChem CID: 76658671
• Molecular Formula: C58H69N2O14P
• Molecular Weight: 1049.16 g/mol
• Exact Mass: 1048.45
• IUPAC Name: benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C(=O)C2C(NC(C)C(=O)OCc4ccccc4)C4CC5C(C)(C)OC(CC=C(C)C(=O)NC(C)C(=O)OCc6ccccc6)(C4=O)C25O3)O1
• InChI: InChI=1S/C58H69N2O14P/c1-33(2)18-17-27-56(10)28-26-41-48(71-56)40(24-23-34(3)4)49-44(50(41)73-75(66,67)68)47(61)45-46(59-36(6)53(64)69-31-38-19-13-11-14-20-38)42-30-43-55(8,9)74-57(51(42)62,58(43,45)72-49)29-25-35(5)52(63)60-37(7)54(65)70-32-39-21-15-12-16-22-39/h11-16,18-23,25-26,28,36-37,42-43,45-46,59H,17,24,27,29-32H2,1-10H3,(H,60,63)(H2,66,67,68)
• InChIKey: YIKJSULGANUQIV-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 222.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.16
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate?

The IUPAC name of benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate (CID 76658671) is benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate.

What is the SMILES notation for benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate?

The canonical SMILES for benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C(=O)C2C(NC(C)C(=O)OCc4ccccc4)C4CC5C(C)(C)OC(CC=C(C)C(=O)NC(C)C(=O)OCc6ccccc6)(C4=O)C25O3)O1.

What is the InChIKey of benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate?

The InChIKey is YIKJSULGANUQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69N2O14P/c1-33(2)18-17-27-56(10)28-26-41-48(71-56)40(24-23-34(3)4)49-44(50(41)73-75(66,67)68)47(61)45-46(59-36(6)53(64)69-31-38-19-13-11-14-20-38)42-30-43-55(8,9)74-57(51(42)62,58(43,45)72-49)29-25-35(5)52(63)60-37(7)54(65)70-32-39-21-15-12-16-22-39/h11-16,18-23,25-26,28,36-37,42-43,45-46,59H,17,24,27,29-32H2,1-10H3,(H,60,63)(H2,66,67,68).

What are the key properties of benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate?

benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate has a molecular weight of 1049.16 g/mol, XLogP of 8.95, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-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-tetraen-16-yl]amino]propanoate is sourced from PubChem (CID 76658671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).