(1'R,2R,4'S,5R,7'S,8'R,9'S,13'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yl 3-methylbutanoate

• ChemBase ID: 204065
• Molecular Formular: C32H52O4
• Molecular Mass: 500.75288
• Monoisotopic Mass: 500.38656014
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(CC(OC(=O)CC(C)C)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: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CCC3[C@](C1CC2)(C)CCC(C3)OC(=O)CC(C)C)C
• InChI: InChI=1S/C32H52O4/c1-19(2)15-28(33)35-23-10-12-30(5)22(16-23)7-8-24-25(30)11-13-31(6)26(24)17-27-29(31)21(4)32(36-27)14-9-20(3)18-34-32/h19-27,29H,7-18H2,1-6H3/t20-,21+,22?,23?,24-,25?,26?,27+,29+,30+,31+,32-/m1/s1
• InChIKey: PCDFEVWYFGVIDA-BHAKODDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,4'S,5R,7'S,8'R,9'S,13'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 3-methylbutanoate
• IUPAC Traditional name: (1'R,2R,4'S,5R,7'S,8'R,9'S,13'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 3-methylbutanoate

Database IDs

• PubChem SID: 164259975
• PubChem CID: 16401046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.206134
• LogD (pH = 7.4): 7.206134
• Log P: 7.206134
• Molar Refractivity: 142.3439 cm^3
• Polarizability: 57.441418 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds