2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl methanesulfonate

• ChemBase ID: 208519
• Molecular Formular: C26H36O8S
• Molecular Mass: 508.62424
• Monoisotopic Mass: 508.21308911
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)C=C5)CC4)C)[C@H](C3)O)C[C@H]1OC(O2)CCC)C)C(=O)COS(=O)(=O)C
• Canonical SMILES: CCCC1O[C@H]2[C@](O1)(C(=O)COS(=O)(=O)C)[C@@]1([C@@H](C2)[C@@H]2CCC3=CC(=O)C=C[C@@]3([C@H]2[C@H](C1)O)C)C
• InChI: InChI=1S/C26H36O8S/c1-5-6-22-33-21-12-18-17-8-7-15-11-16(27)9-10-24(15,2)23(17)19(28)13-25(18,3)26(21,34-22)20(29)14-32-35(4,30)31/h9-11,17-19,21-23,28H,5-8,12-14H2,1-4H3/t17-,18-,19-,21+,22?,23+,24-,25-,26+/m0/s1
• InChIKey: UNRWYSJKJKUNPJ-UQDRGZAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-8-yl]-2-oxoethyl methanesulfonate
• IUPAC Traditional name: 2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-8-yl]-2-oxoethyl methanesulfonate

Database IDs

• PubChem SID: 164264429
• PubChem CID: 16402291

CALCULATED PROPERTIES

• Acid pKa: 14.619138
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6700542
• LogD (pH = 7.4): 2.6700542
• Log P: 2.6700542
• Molar Refractivity: 128.8623 cm^3
• Polarizability: 51.601524 Å^3
• Polar Surface Area: 116.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds