(1'R,2R,4'S,5R,7'S,8'R,9'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 decanoate

• ChemBase ID: 184507
• Molecular Formular: C37H62O4
• Molecular Mass: 570.88578
• Monoisotopic Mass: 570.46481046
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](OC(=O)CCCCCCCCC)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: CCCCCCCCCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[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/C37H62O4/c1-6-7-8-9-10-11-12-13-33(38)40-28-17-19-35(4)27(22-28)14-15-29-30(35)18-20-36(5)31(29)23-32-34(36)26(3)37(41-32)21-16-25(2)24-39-37/h25-32,34H,6-24H2,1-5H3/t25-,26+,27+,28-,29-,30?,31?,32+,34+,35+,36+,37-/m1/s1
• InChIKey: LVTNLLLUDCLYMC-BZOMYRNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,4'S,5R,7'S,8'R,9'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 decanoate
• IUPAC Traditional name: (1'R,2R,4'S,5R,7'S,8'R,9'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 decanoate

Database IDs

• PubChem SID: 164240417
• PubChem CID: 16395994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.586527
• LogD (pH = 7.4): 9.586527
• Log P: 9.586527
• Molar Refractivity: 165.4013 cm^3
• Polarizability: 66.656006 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds