[(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate

C56H78N6O10 — CID 168950233

About [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate

[(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate (PubChem CID 168950233) has the molecular formula C56H78N6O10 and a molecular weight of 995.27 g/mol. Its IUPAC name is [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate.

Molecular Properties

• Compound Name: [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate
• PubChem CID: 168950233
• Molecular Formula: C56H78N6O10
• Molecular Weight: 995.27 g/mol
• Exact Mass: 994.58
• IUPAC Name: [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate
• SMILES: C/C1=C/C=C/C(C)C[C@@H](C)C(O)[C@@H](C)C(OC(=O)CC(=O)N2CCCC3(CCN(C)CC3)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)NC1=O
• InChI: InChI=1S/C56H78N6O10/c1-32(2)30-61-25-20-56(21-26-61)58-44-41-42-48(66)38(8)51-43(41)52(68)54(9,72-51)70-27-12-16-34(4)50(71-40(64)29-39(63)62-22-13-17-55(31-62)18-23-60(10)24-19-55)37(7)47(65)36(6)28-33(3)14-11-15-35(5)53(69)57-46(49(42)67)45(44)59-56/h11-12,14-15,27,32-34,36-37,47,50,65-67H,13,16-26,28-31H2,1-10H3,(H,57,69)/b14-11+,27-12+,35-15-/t33?,34-,36-,37-,47?,50?,54?/m1/s1
• InChIKey: CFPVCBPJDZAQGF-SGVTXWMNSA-N
• XLogP: 6.86
• TPSA: 203.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.27
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate?

The IUPAC name of [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate (CID 168950233) is [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate.

What is the SMILES notation for [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate?

The canonical SMILES for [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate is C/C1=C/C=C/C(C)C[C@@H](C)C(O)[C@@H](C)C(OC(=O)CC(=O)N2CCCC3(CCN(C)CC3)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)NC1=O.

What is the InChIKey of [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate?

The InChIKey is CFPVCBPJDZAQGF-SGVTXWMNSA-N. The full InChI is InChI=1S/C56H78N6O10/c1-32(2)30-61-25-20-56(21-26-61)58-44-41-42-48(66)38(8)51-43(41)52(68)54(9,72-51)70-27-12-16-34(4)50(71-40(64)29-39(63)62-22-13-17-55(31-62)18-23-60(10)24-19-55)37(7)47(65)36(6)28-33(3)14-11-15-35(5)53(69)57-46(49(42)67)45(44)59-56/h11-12,14-15,27,32-34,36-37,47,50,65-67H,13,16-26,28-31H2,1-10H3,(H,57,69)/b14-11+,27-12+,35-15-/t33?,34-,36-,37-,47?,50?,54?/m1/s1.

What are the key properties of [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate?

[(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate has a molecular weight of 995.27 g/mol, XLogP of 6.86, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,12R,14R,16R,19E,21Z)-2,15,32-trihydroxy-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-3-oxopropanoate is sourced from PubChem (CID 168950233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).