2-aminoethyl (2S,4aR,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-4-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate

• ChemBase ID: 181437
• Molecular Formular: C32H49NO4
• Molecular Mass: 511.73576
• Monoisotopic Mass: 511.36615905
• SMILES: C12=C3[C@]([C@]4(C([C@@]5(C(C([C@H](CC5)O)(C)C)CC4)C)C=C3)C)(CC[C@]1(C(=O)C[C@](C2)(C(=O)OCCN)C)C)C
• Canonical SMILES: NCCOC(=O)[C@]1(C)CC(=O)[C@]2(C(=C3C=CC4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O)C1)C
• InChI: InChI=1S/C32H49NO4/c1-27(2)22-10-13-32(7)23(30(22,5)12-11-24(27)34)9-8-20-21-18-28(3,26(36)37-17-16-33)19-25(35)29(21,4)14-15-31(20,32)6/h8-9,22-24,34H,10-19,33H2,1-7H3/t22?,23?,24-,28-,29+,30-,31+,32+/m0/s1
• InChIKey: DOKJVTCSBRXQNS-XXBLMWGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoethyl (2S,4aR,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-4-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate
• IUPAC Traditional name: 2-aminoethyl (2S,4aR,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-4-oxo-3,5,6,7,8,8a,10,11,12,12b-decahydro-1H-picene-2-carboxylate

Database IDs

• PubChem SID: 164237347
• PubChem CID: 16395203

CALCULATED PROPERTIES

• Acid pKa: 17.162733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9586006
• LogD (pH = 7.4): 3.2510793
• Log P: 4.8708806
• Molar Refractivity: 147.8866 cm^3
• Polarizability: 58.52343 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds