1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate

C51H69N5O12 — CID 174086212

About 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate

1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate (PubChem CID 174086212) has the molecular formula C51H69N5O12 and a molecular weight of 944.14 g/mol. Its IUPAC name is 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate.

Molecular Properties

• Compound Name: 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate
• PubChem CID: 174086212
• Molecular Formula: C51H69N5O12
• Molecular Weight: 944.14 g/mol
• Exact Mass: 943.49
• IUPAC Name: 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate
• SMILES: C/C1=C/C=C/C(C)[C@H](O)[C@@H](C)[C@@H](O)C[C@H](OC(=O)C(C)C(=O)OC2CCN(C)C2)[C@H](C)C/C=C/OC2(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/C51H69N5O12/c1-26(2)24-56-20-17-51(18-21-56)53-39-36-37-43(59)31(7)45-38(36)46(61)50(9,68-45)65-22-12-15-27(3)35(67-49(64)32(8)48(63)66-33-16-19-55(10)25-33)23-34(57)30(6)42(58)28(4)13-11-14-29(5)47(62)52-41(44(37)60)40(39)54-51/h11-14,22,26-28,30,32-35,42,53,57-60H,15-21,23-25H2,1-10H3/b13-11+,22-12+,29-14-,52-41-/t27-,28?,30+,32?,33?,34+,35+,42+,50?/m1/s1
• InChIKey: GVLQMYDIQOAUAN-PLRVZROTSA-N
• XLogP: 4.74
• TPSA: 229.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.14
LogP ≤ 5	4.74
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 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate?

The IUPAC name of 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate (CID 174086212) is 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate.

What is the SMILES notation for 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate?

The canonical SMILES for 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate is C/C1=C/C=C/C(C)[C@H](O)[C@@H](C)[C@@H](O)C[C@H](OC(=O)C(C)C(=O)OC2CCN(C)C2)[C@H](C)C/C=C/OC2(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 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate?

The InChIKey is GVLQMYDIQOAUAN-PLRVZROTSA-N. The full InChI is InChI=1S/C51H69N5O12/c1-26(2)24-56-20-17-51(18-21-56)53-39-36-37-43(59)31(7)45-38(36)46(61)50(9,68-45)65-22-12-15-27(3)35(67-49(64)32(8)48(63)66-33-16-19-55(10)25-33)23-34(57)30(6)42(58)28(4)13-11-14-29(5)47(62)52-41(44(37)60)40(39)54-51/h11-14,22,26-28,30,32-35,42,53,57-60H,15-21,23-25H2,1-10H3/b13-11+,22-12+,29-14-,52-41-/t27-,28?,30+,32?,33?,34+,35+,42+,50?/m1/s1.

What are the key properties of 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate?

1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate has a molecular weight of 944.14 g/mol, XLogP of 4.74, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(1-methylpyrrolidin-3-yl) 3-O-[(9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-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] 2-methylpropanedioate is sourced from PubChem (CID 174086212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).