2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl methanesulfonate

• ChemBase ID: 209877
• Molecular Formular: C22H30O7S
• Molecular Mass: 438.5344
• Monoisotopic Mass: 438.1712243
• SMILES: [C@]12([C@@](C(=O)COS(=O)(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)C)C)C
• InChI: InChI=1S/C22H30O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h6,8,10,15-17,19,24,26H,4-5,7,9,11-12H2,1-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1
• InChIKey: TZEYKLAAPSZABE-CWNVBEKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl methanesulfonate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl methanesulfonate

Database IDs

• PubChem SID: 164265787
• PubChem CID: 13917585

CALCULATED PROPERTIES

• Molar Refractivity: 111.2458 cm^3
• Polarizability: 44.19343 Å^3
• Polar Surface Area: 117.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.602224
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2091541
• LogD (pH = 7.4): 1.2091514
• Log P: 1.2091541

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds