25-(acetyloxy)-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1^{3,7}.1^{11,15}]nonacos-8-en-12-yl octa-2,4-dienoate

• ChemBase ID: 105259
• Molecular Formular: C47H68O17
• Molecular Mass: 905.03262
• Monoisotopic Mass: 904.44565072
• SMILES: CCC/C=C/C=C/C(=O)OC1/C(=C/C(=O)OC)/CC2CC(OC(=O)CC(O)CC3CC(OC(=O)C)C(C)(C)C(O)(CC4C/C(=C/C(=O)OC)/CC(O4)/C=C\C(C)(C)C1(O)O2)O3)C(C)O
• Canonical SMILES: CCC/C=C/C=C/C(=O)OC1/C(=C/C(=O)OC)/CC2OC1(O)C(C)(C)/C=C\C1OC(C/C(=C/C(=O)OC)/C1)CC1(O)OC(CC(CC(=O)OC(C2)C(O)C)O)CC(C1(C)C)OC(=O)C
• InChI: InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3
• InChIKey: MJQUEDHRCUIRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 25-(acetyloxy)-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1^{3,7}.1^{11,15}]nonacos-8-en-12-yl octa-2,4-dienoate
• IUPAC Traditional name: 25-(acetyloxy)-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1^{3,7}.1^{11,15}]nonacos-8-en-12-yl octa-2,4-dienoate
• Synonyms: BRYOSTATIN 1

Database IDs

• CAS Number: 83314-01-6
• PubChem SID: 162092099
• PubChem CID: 5884629

CALCULATED PROPERTIES

• Acid pKa: 10.585157
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 5.0399866
• LogD (pH = 7.4): 5.039707
• Log P: 5.0399904
• Molar Refractivity: 233.0506 cm^3
• Polarizability: 91.74598 Å^3
• Polar Surface Area: 240.11 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Store Under Nitrogen
• RTECS: EH9455000

DETAILS

MP Biomedicals - 02159558

Activates Protein Kinase C.