[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate

C56H67N7O15 — CID 135897228

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate (PubChem CID 135897228) has the molecular formula C56H67N7O15 and a molecular weight of 1078.19 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate
• PubChem CID: 135897228
• Molecular Formula: C56H67N7O15
• Molecular Weight: 1078.19 g/mol
• Exact Mass: 1077.47
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(Cc3cccc(COC4COc6nc([N+](=O)[O-])cn6C4)c3)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/C56H67N7O15/c1-28-12-10-13-29(2)53(70)58-45-44-43(59-56(60-44)17-19-61(20-18-56)23-35-14-11-15-36(22-35)26-74-37-24-62-25-39(63(71)72)57-54(62)75-27-37)40-41(49(45)68)48(67)33(6)51-42(40)52(69)55(8,78-51)76-21-16-38(73-9)30(3)50(77-34(7)64)32(5)47(66)31(4)46(28)65/h10-16,21-22,25,28,30-32,37-38,46-47,50,65-68H,17-20,23-24,26-27H2,1-9H3,(H,58,70)/b12-10+,21-16+,29-13-/t28-,30+,31+,32+,37?,38-,46-,47+,50+,55-/m0/s1
• InChIKey: WORKGJGSYZIZSL-RQIWCPKLSA-N
• XLogP: 5.38
• TPSA: 288.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.19
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate (CID 135897228) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(Cc3cccc(COC4COc6nc([N+](=O)[O-])cn6C4)c3)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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate?

The InChIKey is WORKGJGSYZIZSL-RQIWCPKLSA-N. The full InChI is InChI=1S/C56H67N7O15/c1-28-12-10-13-29(2)53(70)58-45-44-43(59-56(60-44)17-19-61(20-18-56)23-35-14-11-15-36(22-35)26-74-37-24-62-25-39(63(71)72)57-54(62)75-27-37)40-41(49(45)68)48(67)33(6)51-42(40)52(69)55(8,78-51)76-21-16-38(73-9)30(3)50(77-34(7)64)32(5)47(66)31(4)46(28)65/h10-16,21-22,25,28,30-32,37-38,46-47,50,65-68H,17-20,23-24,26-27H2,1-9H3,(H,58,70)/b12-10+,21-16+,29-13-/t28-,30+,31+,32+,37?,38-,46-,47+,50+,55-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate has a molecular weight of 1078.19 g/mol, XLogP of 5.38, 8 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]methyl]-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] acetate is sourced from PubChem (CID 135897228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).