(1R,2S,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl 3-iodobenzoate

• ChemBase ID: 210349
• Molecular Formular: C31H41IO5
• Molecular Mass: 620.55871
• Monoisotopic Mass: 620.19987241
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@H](C[C@H](OC(=O)c6cc(I)ccc6)CC5)CC4)C)CC3)C[C@H]1OC(O2)(C)C)C)C(=O)C
• Canonical SMILES: Ic1cccc(c1)C(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)C)C)C
• InChI: InChI=1S/C31H41IO5/c1-18(33)31-26(36-28(2,3)37-31)17-25-23-10-9-20-16-22(35-27(34)19-7-6-8-21(32)15-19)11-13-29(20,4)24(23)12-14-30(25,31)5/h6-8,15,20,22-26H,9-14,16-17H2,1-5H3/t20-,22+,23+,24-,25-,26+,29-,30-,31+/m0/s1
• InChIKey: QHRCKXUVSQTYFZ-MPIKYLGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-16-yl 3-iodobenzoate
• IUPAC Traditional name: (1R,2S,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-16-yl 3-iodobenzoate

Database IDs

• PubChem SID: 164266259
• PubChem CID: 16403248

CALCULATED PROPERTIES

• Acid pKa: 17.687208
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.2912784
• LogD (pH = 7.4): 7.2912784
• Log P: 7.2912784
• Molar Refractivity: 151.0597 cm^3
• Polarizability: 59.95954 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds