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

• ChemBase ID: 210424
• Molecular Formular: C23H31NO4S2
• Molecular Mass: 449.62654
• Monoisotopic Mass: 449.16945048
• SMILES: [C@]12([C@@](C(=O)CSC(=S)NC)(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: CNC(=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/C23H31NO4S2/c1-21-8-6-14(25)10-13(21)4-5-15-16-7-9-23(28,18(27)12-30-20(29)24-3)22(16,2)11-17(26)19(15)21/h6,8,10,15-17,19,26,28H,4-5,7,9,11-12H2,1-3H3,(H,24,29)/t15-,16-,17-,19+,21-,22-,23-/m0/s1
• InChIKey: VWQJHWHNEGHXMK-QVYHQVDHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266334
• PubChem CID: 16403291

CALCULATED PROPERTIES

• Acid pKa: 7.487471
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9334733
• LogD (pH = 7.4): 2.716631
• Log P: 2.937411
• Molar Refractivity: 125.6524 cm^3
• Polarizability: 48.744785 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds