(1'R,2R,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yl heptanoate

• ChemBase ID: 183101
• Molecular Formular: C34H56O4
• Molecular Mass: 528.80604
• Monoisotopic Mass: 528.41786027
• SMILES: [C@@]12(C([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC(=O)CCCCCC)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: CCCCCCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CO2)C)C)C
• InChI: InChI=1S/C34H56O4/c1-6-7-8-9-10-30(35)37-25-14-16-32(4)24(19-25)11-12-26-27(32)15-17-33(5)28(26)20-29-31(33)23(3)34(38-29)18-13-22(2)21-36-34/h22-29,31H,6-21H2,1-5H3/t22-,23+,24+,25-,26-,27+,28?,29+,31+,32+,33+,34-/m1/s1
• InChIKey: CUCDJGWNZYYHJU-HKNDEHKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'S)-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]icosane]-16'-yl heptanoate
• IUPAC Traditional name: (1'R,2R,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'S)-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]icosane]-16'-yl heptanoate

Database IDs

• PubChem SID: 164239011
• PubChem CID: 16395618

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.252821
• LogD (pH = 7.4): 8.252821
• Log P: 8.252821
• Molar Refractivity: 151.5983 cm^3
• Polarizability: 61.126575 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds