(7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione

C44H60N4O11 — CID 135855648

About (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione

(7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione (PubChem CID 135855648) has the molecular formula C44H60N4O11 and a molecular weight of 820.98 g/mol. Its IUPAC name is (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione.

Molecular Properties

• Compound Name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione
• PubChem CID: 135855648
• Molecular Formula: C44H60N4O11
• Molecular Weight: 820.98 g/mol
• Exact Mass: 820.43
• IUPAC Name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CC[N+]([O-])(CC(C)C)CC2)N=5)NC(=O)/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]1C
• InChI: InChI=1S/C44H60N4O11/c1-21(2)20-48(56)17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,59-40)58-19-14-28(57-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,49-53H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13+/t22-,24+,25-,26-,28+,35+,36-,37+,43+,44?,48?/m1/s1
• InChIKey: UAUINAPCSSTRPQ-NFZPOVDPSA-N
• XLogP: 4.19
• TPSA: 222.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.98
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione?

The IUPAC name of (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione (CID 135855648) is (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione.

What is the SMILES notation for (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione?

The canonical SMILES for (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CC[N+]([O-])(CC(C)C)CC2)N=5)NC(=O)/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]1C.

What is the InChIKey of (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione?

The InChIKey is UAUINAPCSSTRPQ-NFZPOVDPSA-N. The full InChI is InChI=1S/C44H60N4O11/c1-21(2)20-48(56)17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,59-40)58-19-14-28(57-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,49-53H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13+/t22-,24+,25-,26-,28+,35+,36-,37+,43+,44?,48?/m1/s1.

What are the key properties of (7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione?

(7S,9E,11S,12R,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione has a molecular weight of 820.98 g/mol, XLogP of 4.19, 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,13S,14S,15S,16R,17S,18R,19E,21E)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[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'-piperidin-1-ium]-6,23-dione is sourced from PubChem (CID 135855648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).