[(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate

C43H57N5O11 — CID 136501550

About [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate

[(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate (PubChem CID 136501550) has the molecular formula C43H57N5O11 and a molecular weight of 819.95 g/mol. Its IUPAC name is [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate.

Molecular Properties

• Compound Name: [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate
• PubChem CID: 136501550
• Molecular Formula: C43H57N5O11
• Molecular Weight: 819.95 g/mol
• Exact Mass: 819.41
• IUPAC Name: [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3/C2=N/O)=NC2(CCN(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](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C43H57N5O11/c1-20-12-11-13-21(2)41(54)44-33-32-31(45-43(46-32)15-17-48(9)18-16-43)28-29(37(33)53)36(52)25(6)39-30(28)40(47-55)42(8,59-39)57-19-14-27(56-10)22(3)38(58-26(7)49)24(5)35(51)23(4)34(20)50/h11-14,19-20,22-24,27,34-35,38,50-53,55H,15-18H2,1-10H3,(H,44,54)/b12-11+,19-14+,21-13-,47-40-/t20-,22+,23+,24+,27-,34-,35+,38+,42-/m0/s1
• InChIKey: PYRLKAPNUMWUDH-BGMUDANHSA-N
• XLogP: 3.72
• TPSA: 224.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.95
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate?

The IUPAC name of [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate (CID 136501550) is [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate.

What is the SMILES notation for [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate?

The canonical SMILES for [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3/C2=N/O)=NC2(CCN(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](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate?

The InChIKey is PYRLKAPNUMWUDH-BGMUDANHSA-N. The full InChI is InChI=1S/C43H57N5O11/c1-20-12-11-13-21(2)41(54)44-33-32-31(45-43(46-32)15-17-48(9)18-16-43)28-29(37(33)53)36(52)25(6)39-30(28)40(47-55)42(8,59-39)57-19-14-27(56-10)22(3)38(58-26(7)49)24(5)35(51)23(4)34(20)50/h11-14,19-20,22-24,27,34-35,38,50-53,55H,15-18H2,1-10H3,(H,44,54)/b12-11+,19-14+,21-13-,47-40-/t20-,22+,23+,24+,27-,34-,35+,38+,42-/m0/s1.

What are the key properties of [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate?

[(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate has a molecular weight of 819.95 g/mol, XLogP of 3.72, 2 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-6-hydroxyimino-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-23-oxospiro[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] acetate is sourced from PubChem (CID 136501550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).