(4aR,6aR,6bS,8aS,11R,12S,12aR,12bS,14aR,14bS)-12b-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-one

• ChemBase ID: 128432
• Molecular Formular: C31H50O3
• Molecular Mass: 470.7269
• Monoisotopic Mass: 470.37599546
• SMILES: C[C@H]1[C@H](C)CC[C@]2(COC)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4C=C[C@]3(O)[C@H]12
• Canonical SMILES: COC[C@@]12CC[C@H]([C@@H]([C@H]2[C@@]2([C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CCC(=O)C3(C)C)O)C)C
• InChI: InChI=1S/C31H50O3/c1-20-9-15-30(19-34-8)18-17-29(7)28(6)14-10-22-26(3,4)24(32)12-13-27(22,5)23(28)11-16-31(29,33)25(30)21(20)2/h11,16,20-23,25,33H,9-10,12-15,17-19H2,1-8H3/t20-,21+,22+,23-,25-,27+,28-,29+,30-,31+/m1/s1
• InChIKey: SQYPHCMLIZHTPW-LWIDLGQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6aR,6bS,8aS,11R,12S,12aR,12bS,14aR,14bS)-12b-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-one
• IUPAC Traditional name: momordicin-28
• Synonyms: 13-Hydroxy-28-methoxy-urs-11-en-3-one; Momordicin-28

Database IDs

• CAS Number: 1392-51-4
• PubChem SID: 162222739
• PubChem CID: 57518366
• Wikipedia Title: Momordicin-28

CALCULATED PROPERTIES

• Acid pKa: 13.765739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.434215
• LogD (pH = 7.4): 6.434215
• Log P: 6.434215
• Molar Refractivity: 139.2481 cm^3
• Polarizability: 55.332935 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 121 - 122°C