methyl (2S,4aS,6aS,6bR,10S,12aS,14bS)-10-(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate

• ChemBase ID: 204902
• Molecular Formular: C33H50O5
• Molecular Mass: 526.7471
• Monoisotopic Mass: 526.3658247
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1([C@@H]2C[C@@](C(=O)OC)(CC1)C)C)C)(CCC1[C@@]3(CC[C@@H](C1(C)C)OC(=O)C)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2([C@H](C1)C1=CC(=O)C3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)C
• InChI: InChI=1S/C33H50O5/c1-20(34)38-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(35)18-21-22-19-30(5,27(36)37-9)15-14-29(22,4)16-17-32(21,33)7/h18,22,24-26H,10-17,19H2,1-9H3/t22-,24?,25+,26?,29-,30+,31+,32-,33-/m1/s1
• InChIKey: SQKQLNBOGMDCIC-WBDRVNJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4aS,6aS,6bR,10S,12aS,14bS)-10-(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
• IUPAC Traditional name: methyl (2S,4aS,6aS,6bR,10S,12aS,14bS)-10-(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylate

Database IDs

• PubChem SID: 164260812
• PubChem CID: 16401239

CALCULATED PROPERTIES

• Acid pKa: 19.723724
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6183476
• LogD (pH = 7.4): 6.6183476
• Log P: 6.6183476
• Molar Refractivity: 148.1891 cm^3
• Polarizability: 59.223473 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds