[(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate

C56H76N8O9 — CID 171488829

About [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate

[(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate (PubChem CID 171488829) has the molecular formula C56H76N8O9 and a molecular weight of 1005.27 g/mol. Its IUPAC name is [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate.

Molecular Properties

• Compound Name: [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate
• PubChem CID: 171488829
• Molecular Formula: C56H76N8O9
• Molecular Weight: 1005.27 g/mol
• Exact Mass: 1004.57
• IUPAC Name: [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate
• SMILES: C/C1=C/C=C/C(C)C[C@@H](C)C(O)[C@@H](C)[C@H](OC(=O)CN(N)/C=C(\N)CN(C)Cc2ccccc2)[C@H](C)C/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC1=O
• InChI: InChI=1S/C56H76N8O9/c1-32(2)27-63-23-21-56(22-24-63)60-45-42-43-49(67)38(8)52-44(42)53(69)55(9,73-52)71-25-15-18-34(4)51(72-41(65)31-64(58)30-40(57)29-62(10)28-39-19-12-11-13-20-39)37(7)48(66)36(6)26-33(3)16-14-17-35(5)54(70)59-47(50(43)68)46(45)61-56/h11-17,19-20,25,30,32-34,36-37,48,51,66-68H,18,21-24,26-29,31,57-58H2,1-10H3,(H,59,70)/b16-14+,25-15+,35-17-,40-30-/t33?,34-,36-,37-,48?,51-,55?/m1/s1
• InChIKey: CVBAAQWLLZQYRY-PIHLZHNTSA-N
• XLogP: 6.24
• TPSA: 238.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.27
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate?

The IUPAC name of [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate (CID 171488829) is [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate.

What is the SMILES notation for [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate?

The canonical SMILES for [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate is C/C1=C/C=C/C(C)C[C@@H](C)C(O)[C@@H](C)[C@H](OC(=O)CN(N)/C=C(\N)CN(C)Cc2ccccc2)[C@H](C)C/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC1=O.

What is the InChIKey of [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate?

The InChIKey is CVBAAQWLLZQYRY-PIHLZHNTSA-N. The full InChI is InChI=1S/C56H76N8O9/c1-32(2)27-63-23-21-56(22-24-63)60-45-42-43-49(67)38(8)52-44(42)53(69)55(9,73-52)71-25-15-18-34(4)51(72-41(65)31-64(58)30-40(57)29-62(10)28-39-19-12-11-13-20-39)37(7)48(66)36(6)26-33(3)16-14-17-35(5)54(70)59-47(50(43)68)46(45)61-56/h11-17,19-20,25,30,32-34,36-37,48,51,66-68H,18,21-24,26-29,31,57-58H2,1-10H3,(H,59,70)/b16-14+,25-15+,35-17-,40-30-/t33?,34-,36-,37-,48?,51-,55?/m1/s1.

What are the key properties of [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate?

[(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate has a molecular weight of 1005.27 g/mol, XLogP of 6.24, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,12R,13R,14R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-3-[benzyl(methyl)amino]prop-1-enyl]amino]acetate is sourced from PubChem (CID 171488829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).