(1'S,2R,4'S,5R,7'S,8'R,9'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-11'-en-16'-yl acetate

• ChemBase ID: 205342
• Molecular Formular: C29H44O4
• Molecular Mass: 456.65726
• Monoisotopic Mass: 456.32395989
• SMILES: [C@@]12(C([C@H]3C(=CC2)[C@@]2([C@H](C[C@@H](OC(=O)C)CC2)CC3)C)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]1CC[C@@H]3[C@](C1=CC2)(C)CC[C@@H](C3)OC(=O)C)C
• InChI: InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h10,17-18,20-22,24-26H,6-9,11-16H2,1-5H3/t17-,18+,20+,21+,22-,24?,25+,26+,27+,28+,29-/m1/s1
• InChIKey: MQMIKMFVYXKKQY-QEHKWQEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'S,16'S,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]icosan]-11'-en-16'-yl acetate
• IUPAC Traditional name: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'S,16'S,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]icosan]-11'-en-16'-yl acetate

Database IDs

• PubChem SID: 164261252
• PubChem CID: 16401349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.368431
• LogD (pH = 7.4): 5.368431
• Log P: 5.368431
• Molar Refractivity: 129.4174 cm^3
• Polarizability: 51.67438 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds