methyl (1R,2R,5S,8R,10R,13R,14R,16Z)-16-[(4-bromophenyl)methylidene]-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate

• ChemBase ID: 185634
• Molecular Formular: C38H51BrO3
• Molecular Mass: 635.71374
• Monoisotopic Mass: 634.30215749
• 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\c1ccc(Br)cc1)/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/c1ccc(cc1)Br)/C(=O)C3(C)C)C(=C)C
• InChI: InChI=1S/C38H51BrO3/c1-23(2)27-15-18-38(33(41)42-8)20-19-36(6)28(31(27)38)13-14-30-35(5)22-25(21-24-9-11-26(39)12-10-24)32(40)34(3,4)29(35)16-17-37(30,36)7/h9-12,21,27-31H,1,13-20,22H2,2-8H3/b25-21-/t27-,28+,29?,30+,31?,35-,36+,37+,38-/m0/s1
• InChIKey: NKSQQJAYNSNXJQ-GVZRTKQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2R,5S,8R,10R,13R,14R,16Z)-16-[(4-bromophenyl)methylidene]-1,2,14,18,18-pentamethyl-17-oxo-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)-16-[(4-bromophenyl)methylidene]-1,2,14,18,18-pentamethyl-17-oxo-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: 164241544
• PubChem CID: 16396355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.17236
• LogD (pH = 7.4): 10.17236
• Log P: 10.17236
• Molar Refractivity: 174.3415 cm^3
• Polarizability: 68.69204 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds