[(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate

C51H69N7O11 — CID 168950072

About [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate

[(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate (PubChem CID 168950072) has the molecular formula C51H69N7O11 and a molecular weight of 956.15 g/mol. Its IUPAC name is [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate
• PubChem CID: 168950072
• Molecular Formula: C51H69N7O11
• Molecular Weight: 956.15 g/mol
• Exact Mass: 955.51
• IUPAC Name: [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate
• SMILES: C/C1=C/C=C/C(C)[C@H](O)CC(O)C[C@H](OC(=O)CC(=O)N2CCN(C3CN(C)C3)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)NC1=O
• InChI: InChI=1S/C51H69N7O11/c1-29(2)26-56-16-14-51(15-17-56)53-42-39-40-45(63)32(5)47-41(39)48(65)50(6,69-47)67-22-9-8-13-35(68-38(62)25-37(61)58-20-18-57(19-21-58)33-27-55(7)28-33)23-34(59)24-36(60)30(3)11-10-12-31(4)49(66)52-44(46(40)64)43(42)54-51/h9-12,22,29-30,33-36,59-60,63-64H,8,13-21,23-28H2,1-7H3,(H,52,66)/b11-10+,22-9+,31-12-/t30?,34?,35-,36-,50+/m1/s1
• InChIKey: NKSDCTGKWGXERK-FQWVZFLXSA-N
• XLogP: 3.21
• TPSA: 226.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.15
LogP ≤ 5	3.21
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': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate?

The IUPAC name of [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate (CID 168950072) is [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate.

What is the SMILES notation for [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate?

The canonical SMILES for [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate is C/C1=C/C=C/C(C)[C@H](O)CC(O)C[C@H](OC(=O)CC(=O)N2CCN(C3CN(C)C3)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)NC1=O.

What is the InChIKey of [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate?

The InChIKey is NKSDCTGKWGXERK-FQWVZFLXSA-N. The full InChI is InChI=1S/C51H69N7O11/c1-29(2)26-56-16-14-51(15-17-56)53-42-39-40-45(63)32(5)47-41(39)48(65)50(6,69-47)67-22-9-8-13-35(68-38(62)25-37(61)58-20-18-57(19-21-58)33-27-55(7)28-33)23-34(59)24-36(60)30(3)11-10-12-31(4)49(66)52-44(46(40)64)43(42)54-51/h9-12,22,29-30,33-36,59-60,63-64H,8,13-21,23-28H2,1-7H3,(H,52,66)/b11-10+,22-9+,31-12-/t30?,34?,35-,36-,50+/m1/s1.

What are the key properties of [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate?

[(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate has a molecular weight of 956.15 g/mol, XLogP of 3.21, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-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] 3-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 168950072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).