(1S,2R,4S,5R,6S,8S,9S,13R,16S,17R)-8,16-bis(acetyloxy)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl acetate

• ChemBase ID: 206333
• Molecular Formular: C28H41NO7
• Molecular Mass: 503.62764
• Monoisotopic Mass: 503.28830266
• SMILES: [C@@]123C4[C@@H]([C@@]5(C6[C@H]1C[C@@H]([C@@H]6OC(=O)C)[C@H](C5)OC)OC(=O)C)C[C@@H]2[C@](CN4CC)(CC[C@@H]3OC(=O)C)C
• Canonical SMILES: CO[C@H]1C[C@]2(OC(=O)C)[C@H]3C[C@H]4[C@@]5([C@@H]6C[C@H]1[C@@H](C26)OC(=O)C)C3N(CC)C[C@]4(C)CC[C@@H]5OC(=O)C
• InChI: InChI=1S/C28H41NO7/c1-7-29-13-26(5)9-8-22(34-14(2)30)28-18-10-17-20(33-6)12-27(36-16(4)32,19(25(28)29)11-21(26)28)23(18)24(17)35-15(3)31/h17-25H,7-13H2,1-6H3/t17-,18-,19+,20+,21?,22+,23?,24+,25?,26+,27+,28-/m1/s1
• InChIKey: BHOWLZWNBIHSFB-DSXRINMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4S,5R,6S,8S,9S,13R,16S,17R)-8,16-bis(acetyloxy)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl acetate
• IUPAC Traditional name: (1S,2R,4S,5R,6S,8S,9S,13R,16S,17R)-8,16-bis(acetyloxy)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl acetate

Database IDs

• PubChem SID: 164262243
• PubChem CID: 16401582

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.429203
• LogD (pH = 7.4): -1.7067317
• Log P: 1.0477954
• Molar Refractivity: 129.2148 cm^3
• Polarizability: 52.502678 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds