(9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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

C42H56N4O9 — CID 168950234

About (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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

(9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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 168950234) has the molecular formula C42H56N4O9 and a molecular weight of 760.93 g/mol. Its IUPAC name is (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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: (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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: 168950234
• Molecular Formula: C42H56N4O9
• Molecular Weight: 760.93 g/mol
• Exact Mass: 760.40
• IUPAC Name: (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)CC/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC1=O
• InChI: InChI=1S/C42H56N4O9/c1-21(2)20-46-17-15-42(16-18-46)44-31-28-29-36(50)26(7)38-30(28)39(52)41(8,55-38)54-19-10-9-14-27(47)24(5)35(49)25(6)34(48)22(3)12-11-13-23(4)40(53)43-33(37(29)51)32(31)45-42/h10-13,19,21-22,24-25,27,34-35,47-51H,9,14-18,20H2,1-8H3,(H,43,53)/b12-11+,19-10+,23-13-/t22-,24-,25+,27+,34-,35-,41?/m0/s1
• InChIKey: MWFYEQUQEBHXMH-RPDCDGBPSA-N
• XLogP: 4.31
• TPSA: 193.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.93
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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 (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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 168950234) is (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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 (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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 (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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 C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)CC/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC1=O.

What is the InChIKey of (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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 MWFYEQUQEBHXMH-RPDCDGBPSA-N. The full InChI is InChI=1S/C42H56N4O9/c1-21(2)20-46-17-15-42(16-18-46)44-31-28-29-36(50)26(7)38-30(28)39(52)41(8,55-38)54-19-10-9-14-27(47)24(5)35(49)25(6)34(48)22(3)12-11-13-23(4)40(53)43-33(37(29)51)32(31)45-42/h10-13,19,21-22,24-25,27,34-35,47-51H,9,14-18,20H2,1-8H3,(H,43,53)/b12-11+,19-10+,23-13-/t22-,24-,25+,27+,34-,35-,41?/m0/s1.

What are the key properties of (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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?

(9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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 760.93 g/mol, XLogP of 4.31, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9E,13R,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-3,7,14,16,18,22-hexamethyl-1'-(2-methylpropyl)spiro[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 168950234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).