methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate

• ChemBase ID: 304746
• Molecular Formular: C31H50O4
• Molecular Mass: 486.7263
• Monoisotopic Mass: 486.37091008
• SMILES: C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CC[C@H](C3(C)C)O)C)C)(C(=O)OC)C)O
• Canonical SMILES: COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C
• InChI: InChI=1S/C31H50O4/c1-27(2)21-10-8-19-18-28(3)15-12-23-30(5,17-14-25(33)31(23,6)26(34)35-7)22(28)11-9-20(19)29(21,4)16-13-24(27)32/h8,20-25,32-33H,9-18H2,1-7H3/t20-,21-,22-,23+,24+,25-,28-,29+,30+,31+/m0/s1
• InChIKey: YJCLBMDGUOAHFA-BUWPLOKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-1(23)-ene-7-carboxylate
• IUPAC Traditional name: methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-1(23)-ene-7-carboxylate
• Synonyms: Methyl lycernuate A

Database IDs

• CAS Number: 56218-46-3

CALCULATED PROPERTIES

• Acid pKa: 14.453826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.654438
• LogD (pH = 7.4): 5.654438
• Log P: 5.654438
• Molar Refractivity: 140.035 cm^3
• Polarizability: 55.942287 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder