(2S,5R,7S,15S)-14-acetyl-2,15-dimethyl-17-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 3-iodobenzoate

• ChemBase ID: 183659
• Molecular Formular: C28H35IO4
• Molecular Mass: 562.47957
• Monoisotopic Mass: 562.1580076
• SMILES: [C@]12(C(C3C([C@@]4([C@H](C[C@H](OC(=O)c5cc(I)ccc5)CC4)CC3)C)C(=O)C1)CCC2C(=O)C)C
• Canonical SMILES: O=C1C[C@@]2(C)C(C3C1[C@@]1(C)CC[C@H](C[C@@H]1CC3)OC(=O)c1cccc(c1)I)CCC2C(=O)C
• InChI: InChI=1S/C28H35IO4/c1-16(30)22-9-10-23-21-8-7-18-14-20(33-26(32)17-5-4-6-19(29)13-17)11-12-27(18,2)25(21)24(31)15-28(22,23)3/h4-6,13,18,20-23,25H,7-12,14-15H2,1-3H3/t18-,20+,21?,22?,23?,25?,27-,28+/m0/s1
• InChIKey: ROZLCZFMPNMGJH-LMVGSRSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,15S)-14-acetyl-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 3-iodobenzoate
• IUPAC Traditional name: (2S,5R,7S,15S)-14-acetyl-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 3-iodobenzoate

Database IDs

• PubChem SID: 164239569
• PubChem CID: 16395766

CALCULATED PROPERTIES

• Acid pKa: 19.34195
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.4879317
• LogD (pH = 7.4): 6.4879317
• Log P: 6.4879317
• Molar Refractivity: 136.7585 cm^3
• Polarizability: 53.842224 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds