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

• ChemBase ID: 198122
• Molecular Formular: C35H49NO10
• Molecular Mass: 643.76426
• Monoisotopic Mass: 643.33564677
• SMILES: [C@]12(C3[C@@H]4[C@@]5([C@@H]([C@](CN4CC)(CC[C@@H]5OC)COC)[C@H]3OC)[C@H]3[C@@H]1[C@H]([C@](C3)([C@H](C2)OC)O)OC(=O)c1ccc(cc1)OC)OC(=O)C
• Canonical SMILES: COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccc(cc2)OC)([C@H](C1)OC)O)OC(=O)C)OC
• InChI: InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25?,26?,27+,28?,29-,30-,32+,33+,34-,35+/m1/s1
• InChIKey: GAZDXIGXYWVWQX-ACXUKLSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4R,5S,6S,8R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-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 4-methoxybenzoate
• IUPAC Traditional name: (1S,2R,3R,4R,5S,6S,8R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-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 4-methoxybenzoate

Database IDs

• PubChem SID: 164254032
• PubChem CID: 16399104

CALCULATED PROPERTIES

• Acid pKa: 12.864079
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -2.1905825
• LogD (pH = 7.4): -1.5728662
• Log P: 1.2930081
• Molar Refractivity: 165.6989 cm^3
• Polarizability: 66.54403 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds