(1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl (2E)-3,4-dimethylpent-2-enoate

• ChemBase ID: 304134
• Molecular Formular: C28H42O7
• Molecular Mass: 490.62888
• Monoisotopic Mass: 490.29305368
• SMILES: C1[C@@H](CC2=CC[C@@]3([C@@H]([C@]2(C1)C)C[C@H]([C@]1([C@@]3(CC[C@]1(C(=O)C)O)O)C)OC(=O)/C=C(/C(C)C)\C)O)O
• Canonical SMILES: O=C(O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@@](O)(CC2)C(=O)C)O)O)O)/C=C(/C(C)C)\C
• InChI: InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
• InChIKey: VWLXIXALPNYWFH-UXGQNDOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-16-yl (2E)-3,4-dimethylpent-2-enoate
• IUPAC Traditional name: (1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-16-yl (2E)-3,4-dimethylpent-2-enoate
• Synonyms: Caudatin

Database IDs

• CAS Number: 38395-02-7

CALCULATED PROPERTIES

• Acid pKa: 12.3925905
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.3107195
• LogD (pH = 7.4): 2.3107152
• Log P: 2.3107197
• Molar Refractivity: 132.4017 cm^3
• Polarizability: 52.250088 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5