2-({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}sulfanyl)acetic acid

• ChemBase ID: 208035
• Molecular Formular: C23H30O6S
• Molecular Mass: 434.5457
• Monoisotopic Mass: 434.17630968
• SMILES: [C@]12([C@@](C(=O)CSCC(=O)O)(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: OC(=O)CSCC(=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/C23H30O6S/c1-21-7-5-14(24)9-13(21)3-4-15-16-6-8-23(29,18(26)11-30-12-19(27)28)22(16,2)10-17(25)20(15)21/h5,7,9,15-17,20,25,29H,3-4,6,8,10-12H2,1-2H3,(H,27,28)/t15-,16-,17-,20+,21-,22-,23-/m0/s1
• InChIKey: QRLZYWAWVZEQOG-OSKMNGBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({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}sulfanyl)acetic acid
• 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}sulfanyl)acetic acid

Database IDs

• PubChem SID: 164263945
• PubChem CID: 16402048

CALCULATED PROPERTIES

• Acid pKa: 3.9506552
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.31355122
• LogD (pH = 7.4): -1.3162258
• Log P: 1.8704621
• Molar Refractivity: 115.5035 cm^3
• Polarizability: 44.71013 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds