[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate

C59H81N7O12 — CID 174086289

About [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate

[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate (PubChem CID 174086289) has the molecular formula C59H81N7O12 and a molecular weight of 1080.33 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate
• PubChem CID: 174086289
• Molecular Formula: C59H81N7O12
• Molecular Weight: 1080.33 g/mol
• Exact Mass: 1079.59
• IUPAC Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCN(Cc3c(C)noc3C)CC2)[C@H](C)[C@@H](C(C)C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C1=O
• InChI: InChI=1S/C59H81N7O12/c1-30(2)28-64-20-18-59(19-21-64)61-47-44-45-52(71)37(10)55-46(44)56(73)58(13,77-55)75-26-17-40(31(3)4)34(7)54(76-43(68)27-42(67)66-24-22-65(23-25-66)29-41-38(11)63-78-39(41)12)36(9)51(70)35(8)50(69)32(5)15-14-16-33(6)57(74)60-49(53(45)72)48(47)62-59/h14-17,26,30-32,34-36,40,50-51,54,61,69-72H,18-25,27-29H2,1-13H3/b15-14+,26-17+,33-16-,60-49-/t32-,34+,35+,36+,40+,50-,51+,54+,58-/m0/s1
• InChIKey: BVTDSMSXDWWMNQ-VDYQVPDFSA-N
• XLogP: 6.33
• TPSA: 249.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.33
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate?

The IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate (CID 174086289) is [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate.

What is the SMILES notation for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate?

The canonical SMILES for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCN(Cc3c(C)noc3C)CC2)[C@H](C)[C@@H](C(C)C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C1=O.

What is the InChIKey of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate?

The InChIKey is BVTDSMSXDWWMNQ-VDYQVPDFSA-N. The full InChI is InChI=1S/C59H81N7O12/c1-30(2)28-64-20-18-59(19-21-64)61-47-44-45-52(71)37(10)55-46(44)56(73)58(13,77-55)75-26-17-40(31(3)4)34(7)54(76-43(68)27-42(67)66-24-22-65(23-25-66)29-41-38(11)63-78-39(41)12)36(9)51(70)35(8)50(69)32(5)15-14-16-33(6)57(74)60-49(53(45)72)48(47)62-59/h14-17,26,30-32,34-36,40,50-51,54,61,69-72H,18-25,27-29H2,1-13H3/b15-14+,26-17+,33-16-,60-49-/t32-,34+,35+,36+,40+,50-,51+,54+,58-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate?

[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate has a molecular weight of 1080.33 g/mol, XLogP of 6.33, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-11-propan-2-ylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 174086289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).