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

• ChemBase ID: 209384
• Molecular Formular: C23H32O5S
• Molecular Mass: 420.56218
• Monoisotopic Mass: 420.19704512
• SMILES: [C@]12([C@@](C(=O)CSCCO)(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: OCCSCC(=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/C23H32O5S/c1-21-7-5-15(25)11-14(21)3-4-16-17-6-8-23(28,19(27)13-29-10-9-24)22(17,2)12-18(26)20(16)21/h5,7,11,16-18,20,24,26,28H,3-4,6,8-10,12-13H2,1-2H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
• InChIKey: UXCWTFVFZYFTQB-JZYPGELDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-{2-[(2-hydroxyethyl)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-[(2-hydroxyethyl)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: 164265294
• PubChem CID: 11876368

CALCULATED PROPERTIES

• Acid pKa: 12.657141
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7540251
• LogD (pH = 7.4): 1.7540227
• Log P: 1.7540252
• Molar Refractivity: 115.7668 cm^3
• Polarizability: 44.780212 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds