(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-{2-[(methoxymethanethioyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase ID: 210413
• Molecular Formular: C23H30O5S2
• Molecular Mass: 450.6113
• Monoisotopic Mass: 450.15346606
• SMILES: [C@]12([C@@](C(=O)CSC(=S)OC)(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: COC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C23H30O5S2/c1-21-8-6-14(24)10-13(21)4-5-15-16-7-9-23(27,18(26)12-30-20(29)28-3)22(16,2)11-17(25)19(15)21/h6,8,10,15-17,19,25,27H,4-5,7,9,11-12H2,1-3H3/t15-,16-,17-,19+,21-,22-,23-/m0/s1
• InChIKey: NOFWOALFKWFMLR-QVYHQVDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-{2-[(methoxymethanethioyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-{2-[(methoxymethanethioyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one

Database IDs

• PubChem SID: 164266323
• PubChem CID: 16403283

CALCULATED PROPERTIES

• Acid pKa: 12.657087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6665716
• LogD (pH = 7.4): 3.6665692
• Log P: 3.6665716
• Molar Refractivity: 123.7026 cm^3
• Polarizability: 48.33203 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds