[4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate

C59H90BrNO17 — CID 123924156

About [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate

[4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate (PubChem CID 123924156) has the molecular formula C59H90BrNO17 and a molecular weight of 1165.26 g/mol. Its IUPAC name is [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate
• PubChem CID: 123924156
• Molecular Formula: C59H90BrNO17
• Molecular Weight: 1165.26 g/mol
• Exact Mass: 1163.54
• IUPAC Name: [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate
• SMILES: COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)COC(=O)C(C)Br)C(OC)C2)CC(=O)/C(C)=C\C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C
• InChI: InChI=1S/C59H90BrNO17/c1-34-18-14-13-15-19-35(2)47(72-10)30-43-23-21-40(7)59(71,78-43)53(66)54(67)61-25-17-16-20-44(61)56(69)76-48(31-45(63)36(3)27-39(6)51(65)52(74-12)50(64)38(5)26-34)37(4)28-42-22-24-46(49(29-42)73-11)77-57(70)58(9,32-62)33-75-55(68)41(8)60/h13-15,18-19,27,34,37-44,46-49,51-52,62,65,71H,16-17,20-26,28-33H2,1-12H3/b15-13?,18-14?,35-19?,36-27-
• InChIKey: YNVQKLZXSACWMB-KGZDCHKBSA-N
• XLogP: 7.06
• TPSA: 248.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.26
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate?

The IUPAC name of [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate (CID 123924156) is [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate.

What is the SMILES notation for [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate?

The canonical SMILES for [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate is COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)COC(=O)C(C)Br)C(OC)C2)CC(=O)/C(C)=C\C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C.

What is the InChIKey of [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate?

The InChIKey is YNVQKLZXSACWMB-KGZDCHKBSA-N. The full InChI is InChI=1S/C59H90BrNO17/c1-34-18-14-13-15-19-35(2)47(72-10)30-43-23-21-40(7)59(71,78-43)53(66)54(67)61-25-17-16-20-44(61)56(69)76-48(31-45(63)36(3)27-39(6)51(65)52(74-12)50(64)38(5)26-34)37(4)28-42-22-24-46(49(29-42)73-11)77-57(70)58(9,32-62)33-75-55(68)41(8)60/h13-15,18-19,27,34,37-44,46-49,51-52,62,65,71H,16-17,20-26,28-33H2,1-12H3/b15-13?,18-14?,35-19?,36-27-.

What are the key properties of [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate?

[4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate has a molecular weight of 1165.26 g/mol, XLogP of 7.06, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(15E)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(2-bromopropanoyloxymethyl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 123924156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).