2-methyl-4-[(9S,13S,18S)-7,9,13-trimethyl-16-(propanoyloxy)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl propanoate

• ChemBase ID: 186101
• Molecular Formular: C33H52O5
• Molecular Mass: 528.76298
• Monoisotopic Mass: 528.38147476
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)CC)CC4)CC3)C)CC2)CC2C1C(=C(O2)CCC(COC(=O)CC)C)C)C
• Canonical SMILES: CCC(=O)OCC(CCC1=C(C)C2C(O1)CC1[C@]2(C)CCC2C1CC[C@@H]1[C@]2(C)CCC(C1)OC(=O)CC)C
• InChI: InChI=1S/C33H52O5/c1-7-29(34)36-19-20(3)9-12-27-21(4)31-28(38-27)18-26-24-11-10-22-17-23(37-30(35)8-2)13-15-32(22,5)25(24)14-16-33(26,31)6/h20,22-26,28,31H,7-19H2,1-6H3/t20?,22-,23?,24?,25?,26?,28?,31?,32-,33-/m0/s1
• InChIKey: NZQPZUBENICYED-HFTLPTGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[(9S,13S,18S)-7,9,13-trimethyl-16-(propanoyloxy)-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-6-en-6-yl]butyl propanoate
• IUPAC Traditional name: 2-methyl-4-[(9S,13S,18S)-7,9,13-trimethyl-16-(propanoyloxy)-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-6-en-6-yl]butyl propanoate

Database IDs

• PubChem SID: 164242011
• PubChem CID: 16396471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.533372
• LogD (pH = 7.4): 6.533372
• Log P: 6.533372
• Molar Refractivity: 150.1537 cm^3
• Polarizability: 59.842667 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds