[(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate

C48H65N5O11 — CID 168950077

About [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate

[(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate (PubChem CID 168950077) has the molecular formula C48H65N5O11 and a molecular weight of 888.07 g/mol. Its IUPAC name is [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate.

Molecular Properties

• Compound Name: [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate
• PubChem CID: 168950077
• Molecular Formula: C48H65N5O11
• Molecular Weight: 888.07 g/mol
• Exact Mass: 887.47
• IUPAC Name: [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate
• SMILES: CCCNC(=O)CC(=O)O[C@@H]1CC/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\C(C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C48H65N5O11/c1-10-19-49-32(54)23-33(55)63-31-16-11-12-22-62-47(9)45(60)36-34-35(42(58)30(8)44(36)64-47)43(59)39(38-37(34)51-48(52-38)17-20-53(21-18-48)24-25(2)3)50-46(61)27(5)15-13-14-26(4)40(56)29(7)41(57)28(31)6/h12-15,22,25-26,28-29,31,40-41,56-59H,10-11,16-21,23-24H2,1-9H3,(H,49,54)(H,50,61)/b14-13+,22-12+,27-15-/t26?,28-,29+,31+,40-,41-,47-/m0/s1
• InChIKey: FJOSRRJOQVBUFW-XAMRNKLKSA-N
• XLogP: 4.77
• TPSA: 228.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.07
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	6
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 [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate?

The IUPAC name of [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate (CID 168950077) is [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate.

What is the SMILES notation for [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate?

The canonical SMILES for [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate is CCCNC(=O)CC(=O)O[C@@H]1CC/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\C(C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C.

What is the InChIKey of [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate?

The InChIKey is FJOSRRJOQVBUFW-XAMRNKLKSA-N. The full InChI is InChI=1S/C48H65N5O11/c1-10-19-49-32(54)23-33(55)63-31-16-11-12-22-62-47(9)45(60)36-34-35(42(58)30(8)44(36)64-47)43(59)39(38-37(34)51-48(52-38)17-20-53(21-18-48)24-25(2)3)50-46(61)27(5)15-13-14-26(4)40(56)29(7)41(57)28(31)6/h12-15,22,25-26,28-29,31,40-41,56-59H,10-11,16-21,23-24H2,1-9H3,(H,49,54)(H,50,61)/b14-13+,22-12+,27-15-/t26?,28-,29+,31+,40-,41-,47-/m0/s1.

What are the key properties of [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate?

[(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate has a molecular weight of 888.07 g/mol, XLogP of 4.77, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,13R,14R,15R,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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(propylamino)propanoate is sourced from PubChem (CID 168950077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).