[(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate

C54H71N7O10 — CID 171488827

About [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate

[(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate (PubChem CID 171488827) has the molecular formula C54H71N7O10 and a molecular weight of 978.20 g/mol. Its IUPAC name is [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate.

Molecular Properties

• Compound Name: [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate
• PubChem CID: 171488827
• Molecular Formula: C54H71N7O10
• Molecular Weight: 978.20 g/mol
• Exact Mass: 977.53
• IUPAC Name: [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate
• SMILES: COc1ccc(/C(N)=C/N(N)CC(=O)OC2[C@H](C)C(O)[C@H](C)CC(C)/C=C/C=C(/C)C(=O)Nc3c(O)c4c(O)c(C)c5c(c4c4c3=NC3(CCN(CC(C)C)CC3)N=4)C(=O)C(C)(O/C=C/C[C@H]2C)O5)cc1
• InChI: InChI=1S/C54H71N7O10/c1-29(2)26-60-22-20-54(21-23-60)58-43-40-41-47(64)35(8)50-42(40)51(66)53(9,71-50)69-24-12-15-31(4)49(70-39(62)28-61(56)27-38(55)36-16-18-37(68-10)19-17-36)34(7)46(63)33(6)25-30(3)13-11-14-32(5)52(67)57-45(48(41)65)44(43)59-54/h11-14,16-19,24,27,29-31,33-34,46,49,63-65H,15,20-23,25-26,28,55-56H2,1-10H3,(H,57,67)/b13-11+,24-12+,32-14-,38-27-/t30?,31-,33-,34-,46?,49?,53?/m1/s1
• InChIKey: SEDJMXVNTJZHNP-JWCFTCKJSA-N
• XLogP: 6.28
• TPSA: 244.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	978.20
LogP ≤ 5	6.28
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,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-2-(4-methoxyphenyl)ethenyl]amino]acetate?

The IUPAC name of [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate (CID 171488827) is [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate.

What is the SMILES notation for [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate?

The canonical SMILES for [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate is COc1ccc(/C(N)=C/N(N)CC(=O)OC2[C@H](C)C(O)[C@H](C)CC(C)/C=C/C=C(/C)C(=O)Nc3c(O)c4c(O)c(C)c5c(c4c4c3=NC3(CCN(CC(C)C)CC3)N=4)C(=O)C(C)(O/C=C/C[C@H]2C)O5)cc1.

What is the InChIKey of [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate?

The InChIKey is SEDJMXVNTJZHNP-JWCFTCKJSA-N. The full InChI is InChI=1S/C54H71N7O10/c1-29(2)26-60-22-20-54(21-23-60)58-43-40-41-47(64)35(8)50-42(40)51(66)53(9,71-50)69-24-12-15-31(4)49(70-39(62)28-61(56)27-38(55)36-16-18-37(68-10)19-17-36)34(7)46(63)33(6)25-30(3)13-11-14-32(5)52(67)57-45(48(41)65)44(43)59-54/h11-14,16-19,24,27,29-31,33-34,46,49,63-65H,15,20-23,25-26,28,55-56H2,1-10H3,(H,57,67)/b13-11+,24-12+,32-14-,38-27-/t30?,31-,33-,34-,46?,49?,53?/m1/s1.

What are the key properties of [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate?

[(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate has a molecular weight of 978.20 g/mol, XLogP of 6.28, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,12R,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-2-(4-methoxyphenyl)ethenyl]amino]acetate is sourced from PubChem (CID 171488827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).