(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a,14b-octamethyl-13-oxo-N-propyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxamide

• ChemBase ID: 218448
• Molecular Formular: C34H55NO3
• Molecular Mass: 525.8054
• Monoisotopic Mass: 525.41819463
• SMILES: C12=CC(=O)[C@H]3[C@]([C@@]1(CC[C@@]1([C@]2(C[C@@](C(=O)NCCC)(CC1)C)C)C)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O)C)C
• Canonical SMILES: CCCNC(=O)[C@@]1(C)CC[C@]2([C@](C1)(C)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C34H55NO3/c1-10-19-35-27(38)29(4)15-16-30(5)17-18-32(7)24(34(30,9)21-29)20-22(36)26-31(6)13-12-25(37)28(2,3)23(31)11-14-33(26,32)8/h20,23,25-26,37H,10-19,21H2,1-9H3,(H,35,38)/t23-,25-,26+,29-,30+,31-,32+,33+,34-/m0/s1
• InChIKey: NJSITOSCQOTWFD-TVMUDSDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a,14b-octamethyl-13-oxo-N-propyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxamide
• IUPAC Traditional name: (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a,14b-octamethyl-13-oxo-N-propyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxamide

Database IDs

• PubChem SID: 164274358
• PubChem CID: 16408412

CALCULATED PROPERTIES

• Acid pKa: 15.859369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.6274133
• LogD (pH = 7.4): 6.6274385
• Log P: 6.627439
• Molar Refractivity: 154.7351 cm^3
• Polarizability: 61.37136 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds