(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl acetate

• ChemBase ID: 305718
• Molecular Formular: C25H36O7
• Molecular Mass: 448.54914
• Monoisotopic Mass: 448.24610349
• SMILES: C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@]([C@@H]([C@H]1OC(=O)C)OC(=O)C)([C@@H](CC2)C(=O)C)C)O3)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@]13[C@@H]2[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]2([C@]3(O1)CC[C@H]2C(=O)C)C)C
• InChI: InChI=1S/C25H36O7/c1-13(26)18-8-11-25-23(18,5)21(31-15(3)28)19(30-14(2)27)20-22(4)9-7-17(29)12-16(22)6-10-24(20,25)32-25/h16-21,29H,6-12H2,1-5H3/t16-,17-,18-,19-,20+,21+,22-,23-,24-,25+/m0/s1
• InChIKey: MIGQPMYRGFABCC-BIWLUZBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-9-yl acetate
• IUPAC Traditional name: (1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-9-yl acetate
• Synonyms: NNP; 11,12-Di-O-acetyltenacigenin B

Database IDs

• CAS Number: 857897-01-9

CALCULATED PROPERTIES

• Acid pKa: 17.936314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.681996
• LogD (pH = 7.4): 1.681996
• Log P: 1.681996
• Molar Refractivity: 113.303 cm^3
• Polarizability: 46.1219 Å^3
• Polar Surface Area: 102.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder