[(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate

C54H70N8O12 — CID 171488918

About [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate

[(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate (PubChem CID 171488918) has the molecular formula C54H70N8O12 and a molecular weight of 1023.20 g/mol. Its IUPAC name is [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate.

Molecular Properties

• Compound Name: [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate
• PubChem CID: 171488918
• Molecular Formula: C54H70N8O12
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.51
• IUPAC Name: [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate
• SMILES: CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C(=O)/C(C)=C\C=C\C(C)C[C@@H](C)C(O)[C@@H](C)C(OC(=O)CN(N)/C=C(\N)c2ccc([N+](=O)[O-])cc2)[C@@H]1C
• InChI: InChI=1S/C54H70N8O12/c1-28(2)25-60-21-19-54(20-22-60)58-43-40-41-47(65)34(8)50-42(40)51(67)53(9,74-50)72-23-18-38(71-10)32(6)49(73-39(63)27-61(56)26-37(55)35-14-16-36(17-15-35)62(69)70)33(7)46(64)31(5)24-29(3)12-11-13-30(4)52(68)57-45(48(41)66)44(43)59-54/h11-18,23,26,28-29,31-33,38,46,49,58,64-66H,19-22,24-25,27,55-56H2,1-10H3/b12-11+,23-18+,30-13-,37-26-,57-45-/t29?,31-,32-,33-,38+,46?,49?,53?/m1/s1
• InChIKey: YJERXGBLSVOMRA-PXAARXOQSA-N
• XLogP: 5.80
• TPSA: 287.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.20
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate?

The IUPAC name of [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate (CID 171488918) is [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate.

What is the SMILES notation for [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate?

The canonical SMILES for [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate is CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C(=O)/C(C)=C\C=C\C(C)C[C@@H](C)C(O)[C@@H](C)C(OC(=O)CN(N)/C=C(\N)c2ccc([N+](=O)[O-])cc2)[C@@H]1C.

What is the InChIKey of [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate?

The InChIKey is YJERXGBLSVOMRA-PXAARXOQSA-N. The full InChI is InChI=1S/C54H70N8O12/c1-28(2)25-60-21-19-54(20-22-60)58-43-40-41-47(65)34(8)50-42(40)51(67)53(9,74-50)72-23-18-38(71-10)32(6)49(73-39(63)27-61(56)26-37(55)35-14-16-36(17-15-35)62(69)70)33(7)46(64)31(5)24-29(3)12-11-13-30(4)52(68)57-45(48(41)66)44(43)59-54/h11-18,23,26,28-29,31-33,38,46,49,58,64-66H,19-22,24-25,27,55-56H2,1-10H3/b12-11+,23-18+,30-13-,37-26-,57-45-/t29?,31-,32-,33-,38+,46?,49?,53?/m1/s1.

What are the key properties of [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate?

[(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate has a molecular weight of 1023.20 g/mol, XLogP of 5.80, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,11S,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 2-[amino-[(Z)-2-amino-2-(4-nitrophenyl)ethenyl]amino]acetate is sourced from PubChem (CID 171488918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).