(1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-3,7,10-trimethyl-12-[(methylsulfanyl)methoxy]-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,11,14-tetrol

• ChemBase ID: 304923
• Molecular Formular: C22H36O6S
• Molecular Mass: 428.58264
• Monoisotopic Mass: 428.22325987
• SMILES: [C@@]12([C@@H]3[C@@]4([C@@]5([C@H]([C@H]1O[C@]([C@]2([C@@]([C@@H]3OCSC)(O)C(C)C)C)(C4)O)[C@@H](CC5)C)O)C)O
• Canonical SMILES: CSCO[C@@H]1[C@@H]2[C@@]3([C@@]([C@@]1(O)C(C)C)(C)[C@@]1(C[C@@]2(C)[C@@]2([C@H]([C@H]3O1)[C@@H](CC2)C)O)O)O
• InChI: InChI=1S/C22H36O6S/c1-11(2)21(25)16(27-10-29-6)14-17(4)9-20(24)18(21,5)22(14,26)15(28-20)13-12(3)7-8-19(13,17)23/h11-16,23-26H,7-10H2,1-6H3/t12-,13+,14+,15-,16-,17-,18+,19-,20+,21-,22-/m1/s1
• InChIKey: BPEGFUBOYGPSOD-PGTCYMSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-3,7,10-trimethyl-12-[(methylsulfanyl)methoxy]-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0^2,^6.0^7,^1^3.0^1^0,^1^4]pentadecane-6,9,11,14-tetrol
• IUPAC Traditional name: (1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-11-isopropyl-3,7,10-trimethyl-12-[(methylsulfanyl)methoxy]-15-oxapentacyclo[7.5.1.0^2,^6.0^7,^1^3.0^1^0,^1^4]pentadecane-6,9,11,14-tetrol
• Synonyms: NPD-N; 14-O-methylthiomethylitol A

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.441543
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.3355192
• LogD (pH = 7.4): 1.3354803
• Log P: 1.3355197
• Molar Refractivity: 109.1696 cm^3
• Polarizability: 44.596214 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Apperance: Powder