(1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol

C28H28Br2O2 — CID 177392147

IUPAC(1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol
SMILESCCCCCCCCc1ccc2c(c1)[C@@]1(O)c3ccccc3[C@@]2(O)c2c(Br)ccc(Br)c21
InChIInChI=1S/C28H28Br2O2/c1-2-3-4-5-6-7-10-18-13-14-21-22(17-18)28(32)20-12-9-8-11-19(20)27(21,31)25-23(29)15-16-24(30)26(25)28/h8-9,11-17,31-32H,2-7,10H2,1H3/t27-,28-/m0/s1
InChIKeyXBGMBEFXZVQMDA-NSOVKSMOSA-N
MW556.34 g/mol
LogP7.31
Rot. Bonds7

About (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol

(1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol (PubChem CID 177392147) has the molecular formula C28H28Br2O2 and a molecular weight of 556.34 g/mol. Its IUPAC name is (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol.

Molecular Properties

Compound Name(1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol
PubChem CID177392147
Molecular FormulaC28H28Br2O2
Molecular Weight556.34 g/mol
Exact Mass554.05
IUPAC Name(1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol
SMILESCCCCCCCCc1ccc2c(c1)[C@@]1(O)c3ccccc3[C@@]2(O)c2c(Br)ccc(Br)c21
InChIInChI=1S/C28H28Br2O2/c1-2-3-4-5-6-7-10-18-13-14-21-22(17-18)28(32)20-12-9-8-11-19(20)27(21,31)25-23(29)15-16-24(30)26(25)28/h8-9,11-17,31-32H,2-7,10H2,1H3/t27-,28-/m0/s1
InChIKeyXBGMBEFXZVQMDA-NSOVKSMOSA-N
XLogP7.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.34
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol?
The IUPAC name of (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol (CID 177392147) is (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol.
What is the SMILES notation for (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol?
The canonical SMILES for (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol is CCCCCCCCc1ccc2c(c1)[C@@]1(O)c3ccccc3[C@@]2(O)c2c(Br)ccc(Br)c21.
What is the InChIKey of (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol?
The InChIKey is XBGMBEFXZVQMDA-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H28Br2O2/c1-2-3-4-5-6-7-10-18-13-14-21-22(17-18)28(32)20-12-9-8-11-19(20)27(21,31)25-23(29)15-16-24(30)26(25)28/h8-9,11-17,31-32H,2-7,10H2,1H3/t27-,28-/m0/s1.
What are the key properties of (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol?
(1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol has a molecular weight of 556.34 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-3,6-dibromo-11-octylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-1,8-diol is sourced from PubChem (CID 177392147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).