(2R,7'S,9'S,13'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-11'-en-16'-yl propanoate

• ChemBase ID: 184586
• Molecular Formular: C30H44O5
• Molecular Mass: 484.66736
• Monoisotopic Mass: 484.31887451
• SMILES: [C@@]12(C(C3C(=CC2=O)[C@@]2([C@H](CC(OC(=O)CC)CC2)CC3)C)CC2C1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: CCC(=O)OC1CC[C@]2([C@H](C1)CCC1C2=CC(=O)[C@]2(C1CC1C2[C@H](C)[C@]2(O1)CCC(CO2)C)C)C
• InChI: InChI=1S/C30H44O5/c1-6-26(32)34-20-10-11-28(4)19(13-20)7-8-21-22(28)15-25(31)29(5)23(21)14-24-27(29)18(3)30(35-24)12-9-17(2)16-33-30/h15,17-21,23-24,27H,6-14,16H2,1-5H3/t17?,18-,19-,20?,21?,23?,24?,27?,28-,29+,30+/m0/s1
• InChIKey: QLMCYKSYVNYOKN-KICZMRBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7'S,9'S,13'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-11'-en-16'-yl propanoate
• IUPAC Traditional name: (2R,7'S,9'S,13'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-11'-en-16'-yl propanoate

Database IDs

• PubChem SID: 164240496
• PubChem CID: 16396020

CALCULATED PROPERTIES

• Acid pKa: 19.076021
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7614284
• LogD (pH = 7.4): 5.7614284
• Log P: 5.7614284
• Molar Refractivity: 134.7142 cm^3
• Polarizability: 53.593285 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds