(1S,2R,3R,4S,5R,6S,8S,9R,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl acetate

• ChemBase ID: 155688
• Molecular Formular: C25H39NO6
• Molecular Mass: 449.58026
• Monoisotopic Mass: 449.27773797
• SMILES: CCN1CC2(CC[C@@H]([C@@]34[C@@H]2C[C@H](C13)[C@]1(C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)C)OC)O)O)COC
• Canonical SMILES: COCC12CC[C@@H]([C@@]34[C@@H]2C[C@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O
• InChI: InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16-,17+,18-,19+,20-,21+,22?,23?,24+,25-/m1/s1
• InChIKey: ZEBMMHUDQRRILP-YGMHWARESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4S,5R,6S,8S,9R,16S,17R)-11-ethyl-8,16-dihydroxy-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 acetate
• IUPAC Traditional name: (1S,2R,3R,4S,5R,6S,8S,9R,16S,17R)-11-ethyl-8,16-dihydroxy-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 acetate
• Synonyms: Condelphine

Database IDs

• CAS Number: 7633-69-4
• MDL Number: MFCD00075849
• PubChem SID: 162249826
• PubChem CID: 71312202

CALCULATED PROPERTIES

• Acid pKa: 14.007983
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.914988
• LogD (pH = 7.4): -2.8795738
• Log P: -0.4721
• Molar Refractivity: 117.4377 cm^3
• Polarizability: 47.36344 Å^3
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1544 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C25H39NO6

DETAILS

Sigma Aldrich - C2108

Biochem/physiol Actions
Nicotinic acetylcholine receptor antagonist.
Warning
Protect from light.