(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-[2-(morpholine-4-carbothioylsulfanyl)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

• ChemBase ID: 209150
• Molecular Formular: C26H35NO5S2
• Molecular Mass: 505.6898
• Monoisotopic Mass: 505.19566523
• SMILES: [C@]12([C@@](C(=O)CSC(=S)N3CCOCC3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSC(=S)N1CCOCC1)C)C
• InChI: InChI=1S/C26H35NO5S2/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/h13,18-19,22,31H,3-12,14-15H2,1-2H3/t18-,19-,22+,24-,25-,26-/m0/s1
• InChIKey: GVJYNXLQQZAUPX-XLICDHNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-[2-(morpholine-4-carbothioylsulfanyl)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-[2-(morpholine-4-carbothioylsulfanyl)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione

Database IDs

• PubChem SID: 164265060
• PubChem CID: 16402631

CALCULATED PROPERTIES

• Acid pKa: 12.648008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3302774
• LogD (pH = 7.4): 3.330275
• Log P: 3.3302774
• Molar Refractivity: 137.6051 cm^3
• Polarizability: 53.94144 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds