methyl (1R,2R,5S,8R,10R,13R,14R,16Z)-16-(furan-2-ylmethylidene)-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: 209936
• Molecular Formular: C36H50O4
• Molecular Mass: 546.7798
• Monoisotopic Mass: 546.37091008
• 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\c1occc1)/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/c1ccco1)/C(=O)C3(C)C)C(=C)C
• InChI: InChI=1S/C36H50O4/c1-22(2)25-13-16-36(31(38)39-8)18-17-34(6)26(29(25)36)11-12-28-33(5)21-23(20-24-10-9-19-40-24)30(37)32(3,4)27(33)14-15-35(28,34)7/h9-10,19-20,25-29H,1,11-18,21H2,2-8H3/b23-20-/t25-,26+,27?,28+,29?,33-,34+,35+,36-/m0/s1
• InChIKey: OUYPDQHVBQNYBF-AWFLXSPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2R,5S,8R,10R,13R,14R,16Z)-16-(furan-2-ylmethylidene)-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-(furan-2-ylmethylidene)-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: 164265846
• PubChem CID: 16403033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.463854
• LogD (pH = 7.4): 8.463854
• Log P: 8.463854
• Molar Refractivity: 159.1096 cm^3
• Polarizability: 62.916473 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds