(2S,5R,7S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 3-iodobenzoate

• ChemBase ID: 184794
• Molecular Formular: C27H37IO3
• Molecular Mass: 536.48535
• Monoisotopic Mass: 536.17874304
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](C[C@H](OC(=O)c5cc(I)ccc5)CC4)CC3)C)CC2)CC[C@@]1(O)C)C
• Canonical SMILES: Ic1cccc(c1)C(=O)O[C@@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C27H37IO3/c1-25-12-9-20(31-24(29)17-5-4-6-19(28)15-17)16-18(25)7-8-21-22(25)10-13-26(2)23(21)11-14-27(26,3)30/h4-6,15,18,20-23,30H,7-14,16H2,1-3H3/t18-,20+,21?,22?,23?,25-,26-,27-/m0/s1
• InChIKey: NVISQVHVMJNYDG-VDOJNPGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240704
• PubChem CID: 16396085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.9085774
• LogD (pH = 7.4): 6.908578
• Log P: 6.908578
• Molar Refractivity: 132.4539 cm^3
• Polarizability: 52.429302 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds