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

• ChemBase ID: 305664
• Molecular Formular: C28H40O7
• Molecular Mass: 488.613
• Monoisotopic Mass: 488.27740362
• 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/C)/C)(C)[C@@H](CC2)C(=O)C)O3)C)O
• Canonical SMILES: C/C=C(/C(=O)O[C@@H]1[C@@H](OC(=O)C)[C@@H]2[C@@]3(C)CC[C@@H](C[C@@H]3CC[C@]32[C@@]2([C@@]1(C)[C@@H](CC2)C(=O)C)O3)O)\C
• InChI: InChI=1S/C28H40O7/c1-7-15(2)24(32)34-23-21(33-17(4)30)22-25(5)11-9-19(31)14-18(25)8-12-27(22)28(35-27)13-10-20(16(3)29)26(23,28)6/h7,18-23,31H,8-14H2,1-6H3/b15-7+/t18-,19-,20-,21-,22+,23+,25-,26-,27-,28+/m0/s1
• InChIKey: FHIZZBXGYIJNLS-LBNAZWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-9-(acetyloxy)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-8-yl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: (1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-9-(acetyloxy)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-8-yl (2E)-2-methylbut-2-enoate
• Synonyms: BBP02233

CALCULATED PROPERTIES

• Acid pKa: 17.929016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4538078
• LogD (pH = 7.4): 3.4538078
• Log P: 3.4538078
• Molar Refractivity: 127.9813 cm^3
• Polarizability: 51.37474 Å^3
• Polar Surface Area: 102.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder