methanol;[(9E,12R,14R,16R,18R,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

C57H80N8O10 — CID 171488853

About methanol;[(9E,12R,14R,16R,18R,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

methanol;[(9E,12R,14R,16R,18R,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 171488853) has the molecular formula C57H80N8O10 and a molecular weight of 1037.31 g/mol. Its IUPAC name is methanol;[(9E,12R,14R,16R,18R,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: methanol;[(9E,12R,14R,16R,18R,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: 171488853
• Molecular Formula: C57H80N8O10
• Molecular Weight: 1037.31 g/mol
• Exact Mass: 1036.60
• IUPAC Name: methanol;[(9E,12R,14R,16R,18R,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@H](C)C[C@@H](C)C(O)[C@@H](C)C(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.CO
• InChI: InChI=1S/C56H76N8O9.CH4O/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;1-2/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);2H,1H3/b16-14+,25-15+,35-17-,40-30-;/t33-,34+,36+,37+,48?,51?,55?;/m0./s1
• InChIKey: CIAROJBMAQZEIT-XVECZPNWSA-N
• XLogP: 5.85
• TPSA: 258.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1037.31
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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 methanol;[(9E,12R,14R,16R,18R,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 methanol;[(9E,12R,14R,16R,18R,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 171488853) is methanol;[(9E,12R,14R,16R,18R,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 methanol;[(9E,12R,14R,16R,18R,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 methanol;[(9E,12R,14R,16R,18R,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@H](C)C[C@@H](C)C(O)[C@@H](C)C(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.CO.

What is the InChIKey of methanol;[(9E,12R,14R,16R,18R,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 CIAROJBMAQZEIT-XVECZPNWSA-N. The full InChI is InChI=1S/C56H76N8O9.CH4O/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;1-2/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);2H,1H3/b16-14+,25-15+,35-17-,40-30-;/t33-,34+,36+,37+,48?,51?,55?;/m0./s1.

What are the key properties of methanol;[(9E,12R,14R,16R,18R,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?

methanol;[(9E,12R,14R,16R,18R,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 1037.31 g/mol, XLogP of 5.85, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;[(9E,12R,14R,16R,18R,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 171488853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).