[(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate

C55H71N7O11 — CID 174085762

About [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate

[(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate (PubChem CID 174085762) has the molecular formula C55H71N7O11 and a molecular weight of 1006.21 g/mol. Its IUPAC name is [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate.

Molecular Properties

• Compound Name: [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate
• PubChem CID: 174085762
• Molecular Formula: C55H71N7O11
• Molecular Weight: 1006.21 g/mol
• Exact Mass: 1005.52
• IUPAC Name: [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCCN(c3ccncc3)CC2)CC/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C1=O
• InChI: InChI=1S/C55H71N7O11/c1-31(2)30-60-24-18-55(19-25-60)58-44-41-42-49(67)36(7)51-43(41)52(69)54(8,73-51)71-28-10-9-15-38(72-40(64)29-39(63)62-23-12-22-61(26-27-62)37-16-20-56-21-17-37)34(5)48(66)35(6)47(65)32(3)13-11-14-33(4)53(70)57-46(50(42)68)45(44)59-55/h10-11,13-14,16-17,20-21,28,31-32,34-35,38,47-48,58,65-68H,9,12,15,18-19,22-27,29-30H2,1-8H3/b13-11+,28-10+,33-14-,57-46-/t32-,34-,35+,38+,47-,48?,54-/m0/s1
• InChIKey: ZZYNNODRGPZTNQ-MMKMWUMBSA-N
• XLogP: 5.38
• TPSA: 236.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.21
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate?

The IUPAC name of [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate (CID 174085762) is [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate.

What is the SMILES notation for [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate?

The canonical SMILES for [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCCN(c3ccncc3)CC2)CC/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C1=O.

What is the InChIKey of [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate?

The InChIKey is ZZYNNODRGPZTNQ-MMKMWUMBSA-N. The full InChI is InChI=1S/C55H71N7O11/c1-31(2)30-60-24-18-55(19-25-60)58-44-41-42-49(67)36(7)51-43(41)52(69)54(8,73-51)71-28-10-9-15-38(72-40(64)29-39(63)62-23-12-22-61(26-27-62)37-16-20-56-21-17-37)34(5)48(66)35(6)47(65)32(3)13-11-14-33(4)53(70)57-46(50(42)68)45(44)59-55/h10-11,13-14,16-17,20-21,28,31-32,34-35,38,47-48,58,65-68H,9,12,15,18-19,22-27,29-30H2,1-8H3/b13-11+,28-10+,33-14-,57-46-/t32-,34-,35+,38+,47-,48?,54-/m0/s1.

What are the key properties of [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate?

[(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate has a molecular weight of 1006.21 g/mol, XLogP of 5.38, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,13R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-hexamethyl-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] 3-oxo-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)propanoate is sourced from PubChem (CID 174085762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).