methyl (1R,2R,14R,16Z)-16-(hydroxymethylidene)-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: 186142
• Molecular Formular: C32H48O4
• Molecular Mass: 496.72112
• Monoisotopic Mass: 496.35526002
• SMILES: [C@]12(C3[C@]([C@]4(C(C5C(C(=O)OC)(CC4)CCC5C(=C)C)CC3)C)(CCC1C(C(=O)/C(=C\O)/C2)(C)C)C)C
• Canonical SMILES: O/C=C\1/C[C@@]2(C)C(C(C1=O)(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC1(C2C(CC1)C(=C)C)C(=O)OC)C
• InChI: InChI=1S/C32H48O4/c1-19(2)21-11-14-32(27(35)36-8)16-15-30(6)22(25(21)32)9-10-24-29(5)17-20(18-33)26(34)28(3,4)23(29)12-13-31(24,30)7/h18,21-25,33H,1,9-17H2,2-8H3/b20-18-/t21?,22?,23?,24?,25?,29-,30+,31+,32?/m0/s1
• InChIKey: MHIYJJQLLXOWKA-FQXMTUGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2R,14R,16Z)-16-(hydroxymethylidene)-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,14R,16Z)-16-(hydroxymethylidene)-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: 164242052
• PubChem CID: 42648542

CALCULATED PROPERTIES

• Acid pKa: 8.6682005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.209761
• LogD (pH = 7.4): 7.187253
• Log P: 7.210056
• Molar Refractivity: 142.9279 cm^3
• Polarizability: 56.9972 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds