2-[(1S,2S,4S,5S,7S,10S,11S,14S,15S)-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl methanesulfonate

• ChemBase ID: 128734
• Molecular Formular: C28H45NO7S
• Molecular Mass: 539.7244
• Monoisotopic Mass: 539.29167379
• SMILES: C[C@]12C[C@@H]([C@H](C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)COS(=O)(=O)C)C)O)N1CCOC(C1)(C)C
• Canonical SMILES: O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCOC(C1)(C)C)C)C(=O)C[C@]1([C@H]3CC[C@@H]1C(=O)COS(=O)(=O)C)C
• InChI: InChI=1S/C28H45NO7S/c1-26(2)16-29(10-11-35-26)21-13-27(3)17(12-22(21)30)6-7-18-19-8-9-20(24(32)15-36-37(5,33)34)28(19,4)14-23(31)25(18)27/h17-22,25,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21-,22-,25+,27-,28-/m0/s1
• InChIKey: SUCBEQDWLIEMEH-JDOQEMNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4S,5S,7S,10S,11S,14S,15S)-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl methanesulfonate
• IUPAC Traditional name: 2-[(1S,2S,4S,5S,7S,10S,11S,14S,15S)-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl methanesulfonate
• Synonyms: Org 21465

Database IDs

• PubChem SID: 162223040
• PubChem CID: 10697702
• Wikipedia Title: Org_21465

CALCULATED PROPERTIES

• Acid pKa: 14.581891
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7592367
• LogD (pH = 7.4): 2.1415296
• Log P: 2.2950978
• Molar Refractivity: 139.2485 cm^3
• Polarizability: 56.564644 Å^3
• Polar Surface Area: 110.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false