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

• ChemBase ID: 186256
• Molecular Formular: C33H52O4
• Molecular Mass: 512.76358
• Monoisotopic Mass: 512.38656014
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCCCC)CC4)C)CC2)CC2C1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: CCCCCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC3C2[C@H](C)[C@]2(O3)CCC(CO2)C)C)C1)C
• InChI: InChI=1S/C33H52O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h10,21-22,24-28,30H,6-9,11-20H2,1-5H3/t21?,22-,24?,25?,26?,27?,28?,30?,31-,32-,33+/m0/s1
• InChIKey: VMOZFSWFUBLCNN-FXFKUISDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242166
• PubChem CID: 16396528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.402673
• LogD (pH = 7.4): 7.402673
• Log P: 7.402673
• Molar Refractivity: 147.8473 cm^3
• Polarizability: 59.04358 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds