[(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate

C55H77N7O12 — CID 174086012

About [(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate

[(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate (PubChem CID 174086012) has the molecular formula C55H77N7O12 and a molecular weight of 1028.26 g/mol. Its IUPAC name is [(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: [(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate
• PubChem CID: 174086012
• Molecular Formula: C55H77N7O12
• Molecular Weight: 1028.26 g/mol
• Exact Mass: 1027.56
• IUPAC Name: [(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate
• SMILES: C/C1=C/C=C/C(C)[C@H](O)[C@@H](C)C(O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCN(CCN3CCOCC3)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/C55H77N7O12/c1-32(2)31-61-17-15-55(16-18-61)57-44-41-42-49(67)37(7)51-43(41)52(69)54(8,74-51)72-27-10-9-14-38(73-40(64)30-39(63)62-23-21-59(22-24-62)19-20-60-25-28-71-29-26-60)35(5)48(66)36(6)47(65)33(3)12-11-13-34(4)53(70)56-46(50(42)68)45(44)58-55/h10-13,27,32-33,35-36,38,47-48,57,65-68H,9,14-26,28-31H2,1-8H3/b12-11+,27-10+,34-13-,56-46-/t33?,35-,36+,38+,47-,48?,54-/m0/s1
• InChIKey: JAKGWZKZSQOECC-XMAXHZPPSA-N
• XLogP: 3.73
• TPSA: 235.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.26
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate?

The IUPAC name of [(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate (CID 174086012) is [(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate.

What is the SMILES notation for [(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate?

The canonical SMILES for [(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate is C/C1=C/C=C/C(C)[C@H](O)[C@@H](C)C(O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCN(CCN3CCOCC3)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,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate?

The InChIKey is JAKGWZKZSQOECC-XMAXHZPPSA-N. The full InChI is InChI=1S/C55H77N7O12/c1-32(2)31-61-17-15-55(16-18-61)57-44-41-42-49(67)37(7)51-43(41)52(69)54(8,74-51)72-27-10-9-14-38(73-40(64)30-39(63)62-23-21-59(22-24-62)19-20-60-25-28-71-29-26-60)35(5)48(66)36(6)47(65)33(3)12-11-13-34(4)53(70)56-46(50(42)68)45(44)58-55/h10-13,27,32-33,35-36,38,47-48,57,65-68H,9,14-26,28-31H2,1-8H3/b12-11+,27-10+,34-13-,56-46-/t33?,35-,36+,38+,47-,48?,54-/m0/s1.

What are the key properties of [(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate?

[(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate has a molecular weight of 1028.26 g/mol, XLogP of 3.73, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,13R,14R,16R,17S,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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 174086012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).