[17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol

C32H21BrO2 — CID 134864958

IUPAC[17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol
SMILESOCc1ccc2c(ccc3ccc4cc(Br)c5ccc6ccc7cc(CO)ccc7c6c5c4c32)c1
InChIInChI=1S/C32H21BrO2/c33-28-15-24-8-5-20-3-6-22-13-18(16-34)1-10-25(22)29(20)31(24)32-27(28)12-9-21-4-7-23-14-19(17-35)2-11-26(23)30(21)32/h1-15,34-35H,16-17H2
InChIKeyQILHDQYUQOLXET-UHFFFAOYSA-N
MW517.42 g/mol
LogP8.35
Rot. Bonds2

About [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol

[17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol (PubChem CID 134864958) has the molecular formula C32H21BrO2 and a molecular weight of 517.42 g/mol. Its IUPAC name is [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol.

Molecular Properties

Compound Name[17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol
PubChem CID134864958
Molecular FormulaC32H21BrO2
Molecular Weight517.42 g/mol
Exact Mass516.07
IUPAC Name[17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol
SMILESOCc1ccc2c(ccc3ccc4cc(Br)c5ccc6ccc7cc(CO)ccc7c6c5c4c32)c1
InChIInChI=1S/C32H21BrO2/c33-28-15-24-8-5-20-3-6-22-13-18(16-34)1-10-25(22)29(20)31(24)32-27(28)12-9-21-4-7-23-14-19(17-35)2-11-26(23)30(21)32/h1-15,34-35H,16-17H2
InChIKeyQILHDQYUQOLXET-UHFFFAOYSA-N
XLogP8.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol with MolForge

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Related Compounds

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CID 118735718
7-Bromo-2-naphthalenemethanol
CID 22240133
(4-Bromonaphthalen-2-yl)methanol
CID 59869315
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CID 90669669
Bis[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]methanol
CID 101389705
(1-Bromonaphthalen-2-yl)methanol
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CID 67247455
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CID 89989807

Frequently Asked Questions

What is the IUPAC name of [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol?
The IUPAC name of [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol (CID 134864958) is [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol.
What is the SMILES notation for [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol?
The canonical SMILES for [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol is OCc1ccc2c(ccc3ccc4cc(Br)c5ccc6ccc7cc(CO)ccc7c6c5c4c32)c1.
What is the InChIKey of [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol?
The InChIKey is QILHDQYUQOLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrO2/c33-28-15-24-8-5-20-3-6-22-13-18(16-34)1-10-25(22)29(20)31(24)32-27(28)12-9-21-4-7-23-14-19(17-35)2-11-26(23)30(21)32/h1-15,34-35H,16-17H2.
What are the key properties of [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol?
[17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol has a molecular weight of 517.42 g/mol, XLogP of 8.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [17-bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol is sourced from PubChem (CID 134864958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).