(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

• ChemBase ID: 304618
• Molecular Formular: C31H50O4
• Molecular Mass: 486.7263
• Monoisotopic Mass: 486.37091008
• SMILES: C1[C@@H]([C@@]([C@H]2[C@]3([C@H]1O)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CCC(=C)C(C)C)C)C)C3)(C)C(=O)O)O
• Canonical SMILES: C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C
• InChI: InChI=1S/C31H50O4/c1-18(2)19(3)8-9-20(4)21-12-13-28(6)22-10-11-23-29(7,26(34)35)24(32)16-25(33)31(23)17-30(22,31)15-14-27(21,28)5/h18,20-25,32-33H,3,8-17H2,1-2,4-7H3,(H,34,35)/t20-,21-,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1
• InChIKey: JAIDDVHUAQNJDH-AWYYEBERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecane-7-carboxylic acid
• IUPAC Traditional name: (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecane-7-carboxylic acid
• Synonyms: 23-Deoxojessic acid

Database IDs

• CAS Number: 215609-93-1

CALCULATED PROPERTIES

• Acid pKa: 4.460361
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.704532
• LogD (pH = 7.4): 2.9399488
• Log P: 5.7807026
• Molar Refractivity: 138.6984 cm^3
• Polarizability: 55.686726 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder