(1S,2R,6R,14R,15R)-11,15-dimethoxy-3-methyl-19,19-dioxo-13-oxa-19λ6-thia-3-azaheptacyclo[13.5.2.12,8.01,6.06,14.07,12.016,20]tricosa-7(12),8,10,17,21-pentaen-17-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 182458
• Molecular Formular: C30H31NO8S2
• Molecular Mass: 597.69904
• Monoisotopic Mass: 597.14910896
• SMILES: S1(=O)(=O)C2[C@@]34[C@]56[C@H]([C@](C2C(=C1)OS(=O)(=O)c1ccc(cc1)C)(C=C4)OC)Oc1c5c(C[C@H]3N(CC6)C)ccc1OC
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@]24C=C[C@@]1(OC)C1C2S(=O)(=O)C=C1OS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H31NO8S2/c1-17-5-8-19(9-6-17)41(34,35)39-21-16-40(32,33)26-24(21)30(37-4)12-11-28(26)22-15-18-7-10-20(36-3)25-23(18)29(28,27(30)38-25)13-14-31(22)2/h5-12,16,22,24,26-27H,13-15H2,1-4H3/t22-,24?,26?,27-,28+,29+,30-/m1/s1
• InChIKey: DCZYXTFPZNWWQB-RMISTTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,14R,15R)-11,15-dimethoxy-3-methyl-19,19-dioxo-13-oxa-19λ^6-thia-3-azaheptacyclo[13.5.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2.0^1^6,^2^0]tricosa-7(12),8,10,17,21-pentaen-17-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (1S,2R,6R,14R,15R)-11,15-dimethoxy-3-methyl-19,19-dioxo-13-oxa-19λ^6-thia-3-azaheptacyclo[13.5.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2.0^1^6,^2^0]tricosa-7(12),8,10,17,21-pentaen-17-yl 4-methylbenzenesulfonate

Database IDs

• PubChem SID: 164238368
• PubChem CID: 16395454

CALCULATED PROPERTIES

• Acid pKa: 10.116372
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.4497299
• LogD (pH = 7.4): 1.9606445
• Log P: 2.1908424
• Molar Refractivity: 152.3411 cm^3
• Polarizability: 60.694088 Å^3
• Polar Surface Area: 108.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds