(2R,14R,15S)-14-acetyl-2,8,15-trimethyl-5-(propan-2-yloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate

• ChemBase ID: 183368
• Molecular Formular: C27H40O4
• Molecular Mass: 428.6041
• Monoisotopic Mass: 428.29265976
• SMILES: C12=CC(OC(C)C)CC[C@@]1(C1C(C=C2C)C2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
• Canonical SMILES: CC(OC1CC[C@]2(C(=C1)C(=CC1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C)C)C
• InChI: InChI=1S/C27H40O4/c1-16(2)30-20-8-11-25(6)22-9-12-26(7)23(21(22)14-17(3)24(25)15-20)10-13-27(26,18(4)28)31-19(5)29/h14-16,20-23H,8-13H2,1-7H3/t20?,21?,22?,23?,25-,26+,27+/m1/s1
• InChIKey: NZDFRHCQINXFLI-JCBQCCFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-acetyl-2,8,15-trimethyl-5-(propan-2-yloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate
• IUPAC Traditional name: (2R,14R,15S)-14-acetyl-5-isopropoxy-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate

Database IDs

• PubChem SID: 164239278
• PubChem CID: 16395690

CALCULATED PROPERTIES

• Acid pKa: 17.829681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.728915
• LogD (pH = 7.4): 4.728915
• Log P: 4.728915
• Molar Refractivity: 123.4714 cm^3
• Polarizability: 48.587738 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds