(9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione

C42H56N4O9 — CID 174086202

About (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione

(9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione (PubChem CID 174086202) has the molecular formula C42H56N4O9 and a molecular weight of 760.93 g/mol. Its IUPAC name is (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione.

Molecular Properties

• Compound Name: (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione
• PubChem CID: 174086202
• Molecular Formula: C42H56N4O9
• Molecular Weight: 760.93 g/mol
• Exact Mass: 760.40
• IUPAC Name: (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione
• SMILES: CCO[C@@H]1CC/C=C/OC2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)C[C@@H](O)C1
• InChI: InChI=1S/C42H56N4O9/c1-8-53-28-14-9-10-19-54-41(7)39(51)32-30-31(36(49)26(6)38(32)55-41)37(50)35(34-33(30)44-42(45-34)15-17-46(18-16-42)22-23(2)3)43-40(52)25(5)13-11-12-24(4)29(48)21-27(47)20-28/h10-13,19,23-24,27-29,44,47-50H,8-9,14-18,20-22H2,1-7H3/b12-11+,19-10+,25-13-,43-35-/t24-,27-,28+,29+,41?/m0/s1
• InChIKey: MPLNZASHUNSXQR-TVTFCISYSA-N
• XLogP: 4.86
• TPSA: 182.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.93
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione?

The IUPAC name of (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione (CID 174086202) is (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione.

What is the SMILES notation for (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione?

The canonical SMILES for (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione is CCO[C@@H]1CC/C=C/OC2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)C[C@@H](O)C1.

What is the InChIKey of (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione?

The InChIKey is MPLNZASHUNSXQR-TVTFCISYSA-N. The full InChI is InChI=1S/C42H56N4O9/c1-8-53-28-14-9-10-19-54-41(7)39(51)32-30-31(36(49)26(6)38(32)55-41)37(50)35(34-33(30)44-42(45-34)15-17-46(18-16-42)22-23(2)3)43-40(52)25(5)13-11-12-24(4)29(48)21-27(47)20-28/h10-13,19,23-24,27-29,44,47-50H,8-9,14-18,20-22H2,1-7H3/b12-11+,19-10+,25-13-,43-35-/t24-,27-,28+,29+,41?/m0/s1.

What are the key properties of (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione?

(9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione has a molecular weight of 760.93 g/mol, XLogP of 4.86, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9E,13R,15R,17R,18S,19E,21Z)-13-ethoxy-2,15,17,32-tetrahydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione is sourced from PubChem (CID 174086202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).