(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate

• ChemBase ID: 306303
• Molecular Formular: C30H41NO7
• Molecular Mass: 527.64904
• Monoisotopic Mass: 527.28830266
• SMILES: C1C[C@@]2([C@@H]3[C@]4([C@H]1O)[C@H](N(C2)CC)C([C@@H]3O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@H](C1)OC)O)COC
• Canonical SMILES: COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](O)C([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@H](C1)OC)O)O
• InChI: InChI=1S/C30H41NO7/c1-4-31-14-28(15-36-2)11-10-20(32)30-18-12-17-19(37-3)13-29(35,22(26(30)31)23(33)25(28)30)21(18)24(17)38-27(34)16-8-6-5-7-9-16/h5-9,17-26,32-33,35H,4,10-15H2,1-3H3/t17-,18-,19+,20+,21-,22?,23+,24+,25-,26-,28+,29-,30+/m1/s1
• InChIKey: DQTNVONSIQDYGN-APBCSOOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate
• IUPAC Traditional name: (1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate
• Synonyms: BBP03113

CALCULATED PROPERTIES

• Acid pKa: 13.838111
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.8427405
• LogD (pH = 7.4): -1.5340458
• Log P: 0.5343888
• Molar Refractivity: 139.3399 cm^3
• Polarizability: 55.699436 Å^3
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder