6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol

C36H28Br2O8 — CID 11072684

IUPAC6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol
SMILESCOc1cc(Br)c(O)c2c1cc(OC)c1ccc3c(OC)c(OC)c4ccc5c(OC)cc6c(OC)cc(Br)c(O)c6c5c4c3c12
InChIInChI=1S/C36H28Br2O8/c1-41-23-11-19-25(43-3)13-21(37)33(39)31(19)27-15(23)7-9-17-29(27)30-18(36(46-6)35(17)45-5)10-8-16-24(42-2)12-20-26(44-4)14-22(38)34(40)32(20)28(16)30/h7-14,39-40H,1-6H3
InChIKeySCCDKPMFOCUYNL-UHFFFAOYSA-N
MW748.42 g/mol
LogP9.59
Rot. Bonds6

About 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol

6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol (PubChem CID 11072684) has the molecular formula C36H28Br2O8 and a molecular weight of 748.42 g/mol. Its IUPAC name is 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol.

Molecular Properties

Compound Name6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol
PubChem CID11072684
Molecular FormulaC36H28Br2O8
Molecular Weight748.42 g/mol
Exact Mass746.02
IUPAC Name6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol
SMILESCOc1cc(Br)c(O)c2c1cc(OC)c1ccc3c(OC)c(OC)c4ccc5c(OC)cc6c(OC)cc(Br)c(O)c6c5c4c3c12
InChIInChI=1S/C36H28Br2O8/c1-41-23-11-19-25(43-3)13-21(37)33(39)31(19)27-15(23)7-9-17-29(27)30-18(36(46-6)35(17)45-5)10-8-16-24(42-2)12-20-26(44-4)14-22(38)34(40)32(20)28(16)30/h7-14,39-40H,1-6H3
InChIKeySCCDKPMFOCUYNL-UHFFFAOYSA-N
XLogP9.59
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.42
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol with MolForge

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

Launch Full Analysis

Related Compounds

6-bromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21(30),22,24,26,28-pentadecaene-5,28-diol
CID 11966805
2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 102452050
6-bromo-5,8-dimethoxynaphthalen-1-ol
CID 15489720
3-bromo-2-(2-hydroxypropan-2-yl)-5,6-dimethoxyphenol
CID 117470204
1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one
CID 117466719
2-(1-aminopropan-2-yl)-6-bromo-3,4-dimethoxyphenol
CID 117468539
2-bromo-1,4,5,7,8-pentamethoxynaphthalene
CID 139206863
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
1-(6-bromo-2,3,4-trimethoxyphenyl)ethanone
CID 117466722
3-bromo-2-(1-hydroxycyclopropyl)-5,6-dimethoxyphenol
CID 117466714
1,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)-3-methoxybenzene
CID 11978812
2-bromo-5,6-dimethoxy-3-methylphenol
CID 84705992

Frequently Asked Questions

What is the IUPAC name of 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol?
The IUPAC name of 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol (CID 11072684) is 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol.
What is the SMILES notation for 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol?
The canonical SMILES for 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol is COc1cc(Br)c(O)c2c1cc(OC)c1ccc3c(OC)c(OC)c4ccc5c(OC)cc6c(OC)cc(Br)c(O)c6c5c4c3c12.
What is the InChIKey of 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol?
The InChIKey is SCCDKPMFOCUYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28Br2O8/c1-41-23-11-19-25(43-3)13-21(37)33(39)31(19)27-15(23)7-9-17-29(27)30-18(36(46-6)35(17)45-5)10-8-16-24(42-2)12-20-26(44-4)14-22(38)34(40)32(20)28(16)30/h7-14,39-40H,1-6H3.
What are the key properties of 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol?
6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol has a molecular weight of 748.42 g/mol, XLogP of 9.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol is sourced from PubChem (CID 11072684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).