(1S,2S,5R,7S,11S,14S,15S,17S)-14-acetyl-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-5-yl 3-iodobenzoate

• ChemBase ID: 192012
• Molecular Formular: C28H35IO4
• Molecular Mass: 562.47957
• Monoisotopic Mass: 562.1580076
• SMILES: [C@]123O[C@H]1C[C@]1([C@H](C2CC[C@@H]2[C@@]3(CC[C@@H](OC(=O)c3cc(I)ccc3)C2)C)CC[C@@H]1C(=O)C)C
• Canonical SMILES: CC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@@H]1O[C@@]31C2CC[C@@H]1[C@]3(C)CC[C@H](C1)OC(=O)c1cccc(c1)I
• InChI: InChI=1S/C28H35IO4/c1-16(30)21-9-10-22-23-8-7-18-14-20(32-25(31)17-5-4-6-19(29)13-17)11-12-27(18,3)28(23)24(33-28)15-26(21,22)2/h4-6,13,18,20-24H,7-12,14-15H2,1-3H3/t18-,20+,21+,22-,23?,24-,26+,27-,28+/m0/s1
• InChIKey: QKFXMJVIUCVFGH-RCKLDCFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7S,11S,14S,15S,17S)-14-acetyl-2,15-dimethyl-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadecan-5-yl 3-iodobenzoate
• IUPAC Traditional name: (1S,2S,5R,7S,11S,14S,15S,17S)-14-acetyl-2,15-dimethyl-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadecan-5-yl 3-iodobenzoate

Database IDs

• PubChem SID: 164247922
• PubChem CID: 16397775

CALCULATED PROPERTIES

• Acid pKa: 19.40183
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.416636
• LogD (pH = 7.4): 6.416636
• Log P: 6.416636
• Molar Refractivity: 135.3937 cm^3
• Polarizability: 53.738503 Å^3
• Polar Surface Area: 55.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds