[8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate

C49H67Br2NO14 — CID 5251648

About [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate

[8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate (PubChem CID 5251648) has the molecular formula C49H67Br2NO14 and a molecular weight of 1053.88 g/mol. Its IUPAC name is [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate
• PubChem CID: 5251648
• Molecular Formula: C49H67Br2NO14
• Molecular Weight: 1053.88 g/mol
• Exact Mass: 1051.29
• IUPAC Name: [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate
• SMILES: COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(=O)c3ccc(Br)cc3)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1OC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C49H67Br2NO14/c1-24-22-49(23-59-49)44(54)28(5)41(64-46(56)32-12-16-34(50)17-13-32)26(3)30(7)62-45(55)29(6)42(27(4)40(24)66-48-39(53)36(52(9)10)20-25(2)60-48)63-38-21-37(58-11)43(31(8)61-38)65-47(57)33-14-18-35(51)19-15-33/h12-19,24-31,36-43,48,53H,20-23H2,1-11H3
• InChIKey: ZOGCFMBNSUZDKY-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 178.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.88
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate?

The IUPAC name of [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate (CID 5251648) is [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate.

What is the SMILES notation for [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate?

The canonical SMILES for [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate is COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(=O)c3ccc(Br)cc3)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1OC(=O)c1ccc(Br)cc1.

What is the InChIKey of [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate?

The InChIKey is ZOGCFMBNSUZDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67Br2NO14/c1-24-22-49(23-59-49)44(54)28(5)41(64-46(56)32-12-16-34(50)17-13-32)26(3)30(7)62-45(55)29(6)42(27(4)40(24)66-48-39(53)36(52(9)10)20-25(2)60-48)63-38-21-37(58-11)43(31(8)61-38)65-47(57)33-14-18-35(51)19-15-33/h12-19,24-31,36-43,48,53H,20-23H2,1-11H3.

What are the key properties of [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate?

[8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate has a molecular weight of 1053.88 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[5-(4-bromobenzoyl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] 4-bromobenzoate is sourced from PubChem (CID 5251648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).