[(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate

C54H69N7O11 — CID 168949931

About [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate

[(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate (PubChem CID 168949931) has the molecular formula C54H69N7O11 and a molecular weight of 992.18 g/mol. Its IUPAC name is [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate
• PubChem CID: 168949931
• Molecular Formula: C54H69N7O11
• Molecular Weight: 992.18 g/mol
• Exact Mass: 991.51
• IUPAC Name: [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(O)CC(OC(=O)CC(=O)N2CCN(Cc3ccncc3)CC2)CC/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC1=O
• InChI: InChI=1S/C54H69N7O11/c1-31(2)29-59-20-16-54(17-21-59)57-44-41-42-48(66)35(6)50-43(41)51(68)53(7,72-50)70-26-9-8-13-37(71-40(64)28-39(63)61-24-22-60(23-25-61)30-36-14-18-55-19-15-36)27-38(62)34(5)47(65)32(3)11-10-12-33(4)52(69)56-46(49(42)67)45(44)58-54/h9-12,14-15,18-19,26,31-32,34,37-38,47,62,65-67H,8,13,16-17,20-25,27-30H2,1-7H3,(H,56,69)/b11-10+,26-9+,33-12-/t32-,34-,37?,38?,47-,53-/m0/s1
• InChIKey: VHTJISBJODIHOT-RDEVFDMQSA-N
• XLogP: 4.74
• TPSA: 236.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.18
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate?

The IUPAC name of [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate (CID 168949931) is [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate.

What is the SMILES notation for [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate?

The canonical SMILES for [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(O)CC(OC(=O)CC(=O)N2CCN(Cc3ccncc3)CC2)CC/C=C/O[C@@]2(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 [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate?

The InChIKey is VHTJISBJODIHOT-RDEVFDMQSA-N. The full InChI is InChI=1S/C54H69N7O11/c1-31(2)29-59-20-16-54(17-21-59)57-44-41-42-48(66)35(6)50-43(41)51(68)53(7,72-50)70-26-9-8-13-37(71-40(64)28-39(63)61-24-22-60(23-25-61)30-36-14-18-55-19-15-36)27-38(62)34(5)47(65)32(3)11-10-12-33(4)52(69)56-46(49(42)67)45(44)58-54/h9-12,14-15,18-19,26,31-32,34,37-38,47,62,65-67H,8,13,16-17,20-25,27-30H2,1-7H3,(H,56,69)/b11-10+,26-9+,33-12-/t32-,34-,37?,38?,47-,53-/m0/s1.

What are the key properties of [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate?

[(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate has a molecular weight of 992.18 g/mol, XLogP of 4.74, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,16S,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,16,18,22-pentamethyl-1'-(2-methylpropyl)-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] 3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 168949931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).