(2R,14R,15S,17R)-14,17-dihydroxy-2,15-dimethyl-14-[2-(morpholine-4-carbothioylsulfanyl)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 191338
• Molecular Formular: C26H37NO5S2
• Molecular Mass: 507.70568
• Monoisotopic Mass: 507.21131529
• SMILES: [C@]12([C@@](C(=O)CSC(=S)N3CCOCC3)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)[C@@H](C2)O)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2[C@H](O)C[C@]2(C1CC[C@]2(O)C(=O)CSC(=S)N1CCOCC1)C)C
• InChI: InChI=1S/C26H37NO5S2/c1-24-7-5-17(28)13-16(24)3-4-18-19-6-8-26(31,25(19,2)14-20(29)22(18)24)21(30)15-34-23(33)27-9-11-32-12-10-27/h13,18-20,22,29,31H,3-12,14-15H2,1-2H3/t18?,19?,20-,22?,24+,25+,26+/m1/s1
• InChIKey: GMQFYOHBEHRUEM-ACNAHYNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S,17R)-14,17-dihydroxy-2,15-dimethyl-14-[2-(morpholine-4-carbothioylsulfanyl)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,14R,15S,17R)-14,17-dihydroxy-2,15-dimethyl-14-[2-(morpholine-4-carbothioylsulfanyl)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164247248
• PubChem CID: 16397644

CALCULATED PROPERTIES

• Acid pKa: 12.656855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9447632
• LogD (pH = 7.4): 2.9447608
• Log P: 2.9447632
• Molar Refractivity: 138.5303 cm^3
• Polarizability: 54.485973 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds