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

C44H60N4O10 — CID 165435984

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

(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-6,23-dione (PubChem CID 165435984) has the molecular formula C44H60N4O10 and a molecular weight of 804.98 g/mol. Its IUPAC name is (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-6,23-dione.

Molecular Properties

• Compound Name: (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-6,23-dione
• PubChem CID: 165435984
• Molecular Formula: C44H60N4O10
• Molecular Weight: 804.98 g/mol
• Exact Mass: 804.43
• IUPAC Name: (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-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(CCN(C(C)(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/C44H60N4O10/c1-21-13-12-14-22(2)41(55)45-33-32-31(46-44(47-32)16-18-48(19-17-44)42(7,8)9)28-29(38(33)53)37(52)26(6)39-30(28)40(54)43(10,58-39)57-20-15-27(56-11)23(3)35(50)25(5)36(51)24(4)34(21)49/h12-15,20-21,23-25,27,34-36,49-53H,16-19H2,1-11H3,(H,45,55)/b13-12+,20-15+,22-14+/t21-,23+,24+,25-,27-,34-,35+,36+,43-/m0/s1
• InChIKey: XDPKKMDAOQCGLL-MJASVOATSA-N
• XLogP: 4.32
• TPSA: 202.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.98
LogP ≤ 5	4.32
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,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-6,23-dione?

The IUPAC name of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-6,23-dione (CID 165435984) is (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-6,23-dione.

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

The canonical SMILES for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-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(CCN(C(C)(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,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-6,23-dione?

The InChIKey is XDPKKMDAOQCGLL-MJASVOATSA-N. The full InChI is InChI=1S/C44H60N4O10/c1-21-13-12-14-22(2)41(55)45-33-32-31(46-44(47-32)16-18-48(19-17-44)42(7,8)9)28-29(38(33)53)37(52)26(6)39-30(28)40(54)43(10,58-39)57-20-15-27(56-11)23(3)35(50)25(5)36(51)24(4)34(21)49/h12-15,20-21,23-25,27,34-36,49-53H,16-19H2,1-11H3,(H,45,55)/b13-12+,20-15+,22-14+/t21-,23+,24+,25-,27-,34-,35+,36+,43-/m0/s1.

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

(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-6,23-dione has a molecular weight of 804.98 g/mol, XLogP of 4.32, 1 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[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]-6,23-dione is sourced from PubChem (CID 165435984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).