(1S,2S,5R,7R,8S,9R,10S,11R)-10-(acetyloxy)-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl acetate

• ChemBase ID: 304003
• Molecular Formular: C24H30O7
• Molecular Mass: 430.4908
• Monoisotopic Mass: 430.1991533
• SMILES: C1=CC([C@@H]2[C@@]3(C1=O)[C@H]1[C@]4([C@@]([C@H]2OC(=O)C)(O)OC3)[C@@H](C(=C)[C@@H](CC1)C4)OC(=O)C)(C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H]2C(C)(C)C=CC(=O)[C@@]32CO[C@]1(O)[C@]12[C@H]3CC[C@@H](C1)C(=C)[C@H]2OC(=O)C
• InChI: InChI=1S/C24H30O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h8-9,15-16,18-20,28H,1,6-7,10-11H2,2-5H3/t15?,16-,18+,19+,20-,22+,23-,24-/m0/s1
• InChIKey: VIZWMBLJPXPZSQ-HVYKEHGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,8S,9R,10S,11R)-10-(acetyloxy)-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadec-13-en-7-yl acetate
• IUPAC Traditional name: (1S,2S,5R,7R,8S,9R,10S,11R)-10-(acetyloxy)-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadec-13-en-7-yl acetate
• Synonyms: ent-6,15-Diacetoxy-7,20- epoxy-7-hydroxy-2,16-kauradien-1-one; Odonicin

Database IDs

• CAS Number: 51419-51-3

CALCULATED PROPERTIES

• Acid pKa: 10.6582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.21751
• LogD (pH = 7.4): 2.2172735
• Log P: 2.2175128
• Molar Refractivity: 109.6293 cm^3
• Polarizability: 43.79536 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.5