(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-(3,4,5-trimethoxyphenyl)acetate

• ChemBase ID: 224116
• Molecular Formular: C38H58O5
• Molecular Mass: 594.86412
• Monoisotopic Mass: 594.42842496
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)Cc3cc(c(c(c3)OC)OC)OC)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: COc1cc(CC(=O)O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC[C@@H]3[C@@H](CCCC(C)C)C)C)C2)C)cc(c1OC)OC
• InChI: InChI=1S/C38H58O5/c1-24(2)10-9-11-25(3)30-14-15-31-29-13-12-27-23-28(16-18-37(27,4)32(29)17-19-38(30,31)5)43-35(39)22-26-20-33(40-6)36(42-8)34(21-26)41-7/h12,20-21,24-25,28-32H,9-11,13-19,22-23H2,1-8H3/t25-,28+,29?,30-,31?,32?,37+,38-/m1/s1
• InChIKey: LHFWKHFNXWXSGQ-MJNSJMCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-(3,4,5-trimethoxyphenyl)acetate
• IUPAC Traditional name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-(3,4,5-trimethoxyphenyl)acetate

Database IDs

• PubChem SID: 164280026
• PubChem CID: 51052103

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.91534
• LogD (pH = 7.4): 8.91534
• Log P: 8.91534
• Molar Refractivity: 173.8795 cm^3
• Polarizability: 68.9043 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds