(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 propanoate

• ChemBase ID: 206663
• Molecular Formular: C30H46O4
• Molecular Mass: 470.68384
• Monoisotopic Mass: 470.33960995
• SMILES: [C@@]12(C([C@H]3C(=CC2)[C@@]2([C@H](C[C@@H](OC(=O)CC)CC2)CC3)C)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: CCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[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/C30H46O4/c1-6-26(31)33-21-10-12-28(4)20(15-21)7-8-22-23(28)11-13-29(5)24(22)16-25-27(29)19(3)30(34-25)14-9-18(2)17-32-30/h11,18-22,24-25,27H,6-10,12-17H2,1-5H3/t18-,19+,20+,21+,22-,24?,25+,27+,28+,29+,30-/m1/s1
• InChIKey: JNKWUMSRMJDJAX-JICZHSRJSA-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 propanoate
• 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 propanoate

Database IDs

• PubChem SID: 164262573
• PubChem CID: 16401655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.068967
• LogD (pH = 7.4): 6.068967
• Log P: 6.068967
• Molar Refractivity: 134.0443 cm^3
• Polarizability: 53.51624 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds