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

• ChemBase ID: 306001
• Molecular Formular: C24H34O7
• Molecular Mass: 434.52256
• Monoisotopic Mass: 434.23045343
• SMILES: C1CC([C@@H]2[C@@]3([C@@H]1O)[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)CC[C@H]([C@@]32CO[C@]1(O)[C@]12[C@H]3CC[C@@H](C1)C(=C)[C@H]2OC(=O)C)O
• InChI: InChI=1S/C24H34O7/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/h15-20,27-28H,1,6-11H2,2-5H3/t15?,16-,17+,18+,19+,20-,22+,23-,24-/m0/s1
• InChIKey: GLBRPJYMFLHADY-UMYCZLITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,8S,9R,10S,11R,15R)-10-(acetyloxy)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadecan-7-yl acetate
• IUPAC Traditional name: (1S,2S,5R,7R,8S,9R,10S,11R,15R)-10-(acetyloxy)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadecan-7-yl acetate
• Synonyms: Enmenin; Trichokaurin

Database IDs

• CAS Number: 23811-50-9

CALCULATED PROPERTIES

• Acid pKa: 10.660167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6561587
• LogD (pH = 7.4): 1.6559235
• Log P: 1.6561618
• Molar Refractivity: 109.3583 cm^3
• Polarizability: 44.583675 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder