methyl (1R,2R,5S,8R,10R,13R,14R,16Z)-1,2,14,18,18-pentamethyl-17-oxo-16-(phenylmethylidene)-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate

• ChemBase ID: 185693
• Molecular Formular: C38H52O3
• Molecular Mass: 556.81768
• Monoisotopic Mass: 556.39164552
• SMILES: [C@]12([C@@H]3[C@]([C@]4([C@@H](C5[C@@](C(=O)OC)(CC4)CC[C@H]5C(=C)C)CC3)C)(CCC1C(C(=O)/C(=C\c1ccccc1)/C2)(C)C)C)C
• Canonical SMILES: COC(=O)[C@@]12CC[C@H](C2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@]([C@H]1CC2)(C)C/C(=C/c1ccccc1)/C(=O)C3(C)C)C(=C)C
• InChI: InChI=1S/C38H52O3/c1-24(2)27-16-19-38(33(40)41-8)21-20-36(6)28(31(27)38)14-15-30-35(5)23-26(22-25-12-10-9-11-13-25)32(39)34(3,4)29(35)17-18-37(30,36)7/h9-13,22,27-31H,1,14-21,23H2,2-8H3/b26-22-/t27-,28+,29?,30+,31?,35-,36+,37+,38-/m0/s1
• InChIKey: VXHGZMADPGKYHA-ANZSDLAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2R,5S,8R,10R,13R,14R,16Z)-1,2,14,18,18-pentamethyl-17-oxo-16-(phenylmethylidene)-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate
• IUPAC Traditional name: methyl (1R,2R,5S,8R,10R,13R,14R,16Z)-1,2,14,18,18-pentamethyl-17-oxo-16-(phenylmethylidene)-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate

Database IDs

• PubChem SID: 164241603
• PubChem CID: 16396367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.403607
• LogD (pH = 7.4): 9.403607
• Log P: 9.403607
• Molar Refractivity: 166.7187 cm^3
• Polarizability: 66.08326 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Cis/trans Isomers
• Classification: Derivatives & analogs of Natural Compounds