[(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate

C44H58N4O11 — CID 23305764

About [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate

[(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate (PubChem CID 23305764) has the molecular formula C44H58N4O11 and a molecular weight of 818.96 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate
• PubChem CID: 23305764
• Molecular Formula: C44H58N4O11
• Molecular Weight: 818.96 g/mol
• Exact Mass: 818.41
• IUPAC Name: [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5[nH]c(N6CCCCCC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C44H58N4O11/c1-21-15-14-16-22(2)42(55)45-34-33-32(46-43(47-33)48-18-12-10-11-13-19-48)29-30(38(34)53)37(52)26(6)40-31(29)41(54)44(8,59-40)57-20-17-28(56-9)23(3)39(58-27(7)49)25(5)36(51)24(4)35(21)50/h14-17,20-21,23-25,28,35-36,39,50-53H,10-13,18-19H2,1-9H3,(H,45,55)(H,46,47)/b15-14+,20-17+,22-16-/t21-,23-,24-,25+,28+,35+,36+,39+,44+/m1/s1
• InChIKey: WRRVXFAHZIWNCN-PXDPQYCFSA-N
• XLogP: 6.31
• TPSA: 213.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	818.96
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate (CID 23305764) is [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5[nH]c(N6CCCCCC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate?

The InChIKey is WRRVXFAHZIWNCN-PXDPQYCFSA-N. The full InChI is InChI=1S/C44H58N4O11/c1-21-15-14-16-22(2)42(55)45-34-33-32(46-43(47-33)48-18-12-10-11-13-19-48)29-30(38(34)53)37(52)26(6)40-31(29)41(54)44(8,59-40)57-20-17-28(56-9)23(3)39(58-27(7)49)25(5)36(51)24(4)35(21)50/h14-17,20-21,23-25,28,35-36,39,50-53H,10-13,18-19H2,1-9H3,(H,45,55)(H,46,47)/b15-14+,20-17+,22-16-/t21-,23-,24-,25+,28+,35+,36+,39+,44+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate?

[(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate has a molecular weight of 818.96 g/mol, XLogP of 6.31, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14S,15S,16R,17S,18R,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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(30),28-nonaen-13-yl] acetate is sourced from PubChem (CID 23305764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).