11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione

C32H26Br2N2O4 — CID 134334380

IUPAC11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione
SMILESCCC(C)N1C(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(C(C)CC)C5O
InChIInChI=1S/C32H26Br2N2O4/c1-5-13(3)35-29(37)17-9-7-15-26-22(34)12-20-24-18(30(38)36(32(20)40)14(4)6-2)10-8-16(28(24)26)25-21(33)11-19(31(35)39)23(17)27(15)25/h7-14,31,39H,5-6H2,1-4H3
InChIKeyYDVCFHSWBOHTDH-UHFFFAOYSA-N
MW662.38 g/mol
LogP7.90
Rot. Bonds4

About 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione

11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione (PubChem CID 134334380) has the molecular formula C32H26Br2N2O4 and a molecular weight of 662.38 g/mol. Its IUPAC name is 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione.

Molecular Properties

Compound Name11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione
PubChem CID134334380
Molecular FormulaC32H26Br2N2O4
Molecular Weight662.38 g/mol
Exact Mass660.03
IUPAC Name11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione
SMILESCCC(C)N1C(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(C(C)CC)C5O
InChIInChI=1S/C32H26Br2N2O4/c1-5-13(3)35-29(37)17-9-7-15-26-22(34)12-20-24-18(30(38)36(32(20)40)14(4)6-2)10-8-16(28(24)26)25-21(33)11-19(31(35)39)23(17)27(15)25/h7-14,31,39H,5-6H2,1-4H3
InChIKeyYDVCFHSWBOHTDH-UHFFFAOYSA-N
XLogP7.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.38
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?
The IUPAC name of 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione (CID 134334380) is 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione.
What is the SMILES notation for 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?
The canonical SMILES for 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione is CCC(C)N1C(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(C(C)CC)C5O.
What is the InChIKey of 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?
The InChIKey is YDVCFHSWBOHTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Br2N2O4/c1-5-13(3)35-29(37)17-9-7-15-26-22(34)12-20-24-18(30(38)36(32(20)40)14(4)6-2)10-8-16(28(24)26)25-21(33)11-19(31(35)39)23(17)27(15)25/h7-14,31,39H,5-6H2,1-4H3.
What are the key properties of 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?
11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione has a molecular weight of 662.38 g/mol, XLogP of 7.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-dibromo-7,18-di(butan-2-yl)-19-hydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione is sourced from PubChem (CID 134334380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).