(1S,6R,13S)-6-(3-bromoprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

• ChemBase ID: 192006
• Molecular Formular: C23H21BrO6
• Molecular Mass: 473.31324
• Monoisotopic Mass: 472.05215039
• SMILES: c12c(C(=O)[C@H]3c4c(OC[C@H]3O2)cc(c(c4)OC)OC)ccc2c1C[C@@H](O2)C(=C)CBr
• Canonical SMILES: BrCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@H]3C(=O)c1cc2)cc(c(c4)OC)OC
• InChI: InChI=1S/C23H21BrO6/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1
• InChIKey: JCDJNDXINBCOAP-HBGVWJBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R,13S)-6-(3-bromoprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
• IUPAC Traditional name: (1S,6R,13S)-6-(3-bromoprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

Database IDs

• PubChem SID: 164247916
• PubChem CID: 16397773

CALCULATED PROPERTIES

• Acid pKa: 11.803419
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5794935
• LogD (pH = 7.4): 3.5794766
• Log P: 3.5794938
• Molar Refractivity: 113.5215 cm^3
• Polarizability: 43.852654 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds