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

C36H29BrO8 — CID 11966805

IUPAC6-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
SMILESCOc1ccc(O)c2c1cc(OC)c1ccc3c(OC)c(OC)c4ccc5c(OC)cc6c(OC)cc(Br)c(O)c6c5c4c3c12
InChIInChI=1S/C36H29BrO8/c1-40-24-12-11-23(38)28-20(24)13-25(41-2)16-7-9-18-31(29(16)28)32-19(36(45-6)35(18)44-5)10-8-17-26(42-3)14-21-27(43-4)15-22(37)34(39)33(21)30(17)32/h7-15,38-39H,1-6H3
InChIKeyLIIHPARJMVSKFS-UHFFFAOYSA-N
MW669.52 g/mol
LogP8.83
Rot. Bonds6

About 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

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 (PubChem CID 11966805) has the molecular formula C36H29BrO8 and a molecular weight of 669.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID11966805
Molecular FormulaC36H29BrO8
Molecular Weight669.52 g/mol
Exact Mass668.10
IUPAC Name6-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
SMILESCOc1ccc(O)c2c1cc(OC)c1ccc3c(OC)c(OC)c4ccc5c(OC)cc6c(OC)cc(Br)c(O)c6c5c4c3c12
InChIInChI=1S/C36H29BrO8/c1-40-24-12-11-23(38)28-20(24)13-25(41-2)16-7-9-18-31(29(16)28)32-19(36(45-6)35(18)44-5)10-8-17-26(42-3)14-21-27(43-4)15-22(37)34(39)33(21)30(17)32/h7-15,38-39H,1-6H3
InChIKeyLIIHPARJMVSKFS-UHFFFAOYSA-N
XLogP8.83
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.52
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
6-bromo-5,8-dimethoxynaphthalen-1-ol
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4-bromo-8-methoxy-6-methylnaphthalen-1-ol
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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
3-bromo-2-(2-hydroxypropan-2-yl)-5,6-dimethoxyphenol
CID 117470204
6-bromo-2-(3-bromo-2-hydroxy-6-methoxyphenyl)-3-methoxyphenol
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CID 172870436
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
6-bromo-4-methoxy-1-methylnaphthalen-2-ol
CID 139719287
1,3-dibromo-2,4-dimethoxybenzene
CID 11645053
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CID 139206863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(O)c2c1cc(OC)c1ccc3c(OC)c(OC)c4ccc5c(OC)cc6c(OC)cc(Br)c(O)c6c5c4c3c12.
What is the InChIKey of 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?
The InChIKey is LIIHPARJMVSKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BrO8/c1-40-24-12-11-23(38)28-20(24)13-25(41-2)16-7-9-18-31(29(16)28)32-19(36(45-6)35(18)44-5)10-8-17-26(42-3)14-21-27(43-4)15-22(37)34(39)33(21)30(17)32/h7-15,38-39H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 669.52 g/mol, XLogP of 8.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11966805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).