(1R,2R,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one

• ChemBase ID: 205136
• Molecular Formular: C22H31NO3
• Molecular Mass: 357.48644
• Monoisotopic Mass: 357.23039386
• SMILES: [C@]123C4[C@H]([C@@]56[C@H]1CC(=O)[C@@H](C(=C)[C@H]5O)C6)C[C@@H]2[C@](CN4CC)(CC[C@@H]3O)C
• Canonical SMILES: CCN1C[C@]2(C)CC[C@@H]([C@@]34C1[C@@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@H](C1)C(=C)[C@H]2O)O
• InChI: InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13-,15?,16+,17-,18?,19+,20-,21-,22+/m0/s1
• InChIKey: CBOSLVQFGANWTL-RVQOGVOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-4-one
• IUPAC Traditional name: (1R,2R,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-4-one

Database IDs

• PubChem SID: 164261046
• PubChem CID: 71753183

CALCULATED PROPERTIES

• Acid pKa: 13.549812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3924747
• LogD (pH = 7.4): -0.9346225
• Log P: 0.91640055
• Molar Refractivity: 98.7634 cm^3
• Polarizability: 39.474228 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds