(1R,2S,3S,6S,7R,11S,13S,14S,17R,19S)-2,6-dimethyl-10,22-dioxa-20-azahexacyclo[17.2.1.02,17.03,14.06,13.07,11]docosan-9-one

• ChemBase ID: 129367
• Molecular Formular: C21H31NO3
• Molecular Mass: 345.47574
• Monoisotopic Mass: 345.23039386
• SMILES: O=C1C[C@@H]2[C@@]3(C)CC[C@@H]4[C@@]5(C)[C@@H]6CN[C@H](C[C@H]5CC[C@H]4[C@@H]3C[C@@H]2O1)O6
• Canonical SMILES: O=C1O[C@@H]2[C@H](C1)[C@@]1([C@@H](C2)[C@@H]2CC[C@H]3[C@]([C@H]2CC1)(C)[C@@H]1CN[C@H](C3)O1)C
• InChI: InChI=1S/C21H31NO3/c1-20-6-5-13-12(14(20)8-16-15(20)9-19(23)24-16)4-3-11-7-18-22-10-17(25-18)21(11,13)2/h11-18,22H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17+,18+,20+,21+/m1/s1
• InChIKey: GUSZSGSYIVZEDM-MZDLDJOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,6S,7R,11S,13S,14S,17R,19S)-2,6-dimethyl-10,22-dioxa-20-azahexacyclo[17.2.1.0^2,^1^7.0^3,^1^4.0^6,^1^3.0^7,^1^1]docosan-9-one
• IUPAC Traditional name: samandaridine
• Synonyms: Samandaridine; Samandaridin; Samandaridine

Database IDs

• CAS Number: 6384-73-2
• PubChem SID: 162223661
• PubChem CID: 12315225
• Chemspider ID: 21106478
• Wikipedia Title: Samandaridine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38553506
• LogD (pH = 7.4): 1.0525538
• Log P: 2.672765
• Molar Refractivity: 93.0296 cm^3
• Polarizability: 38.021416 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R