(1S,2R,5R,7R,10S,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-7-yl acetate

• ChemBase ID: 210060
• Molecular Formular: C31H50O5
• Molecular Mass: 502.7257
• Monoisotopic Mass: 502.3658247
• SMILES: [C@@]12([C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC1=O)(CC[C@H](C2)OC(=O)C)C)OC(=O)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@]1(C)CC[C@H](C2)OC(=O)C)OC(=O)C)C)C
• InChI: InChI=1S/C31H50O5/c1-19(2)9-8-10-20(3)25-11-12-26-24-17-28(34)31(36-22(5)33)18-23(35-21(4)32)13-16-30(31,7)27(24)14-15-29(25,26)6/h19-20,23-27H,8-18H2,1-7H3/t20-,23-,24+,25-,26+,27+,29-,30-,31+/m1/s1
• InChIKey: BWFWCMWOMFBESH-BBDLLPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,7R,10S,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-7-yl acetate
• IUPAC Traditional name: (1S,2R,5R,7R,10S,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-7-yl acetate

Database IDs

• PubChem SID: 164265970
• PubChem CID: 16403094

CALCULATED PROPERTIES

• Acid pKa: 18.672565
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6572495
• LogD (pH = 7.4): 6.6572495
• Log P: 6.6572495
• Molar Refractivity: 140.0932 cm^3
• Polarizability: 56.510914 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds