(1R,6R,9S,10R,11S,14S,17S,18S,20S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol hydrochloride

• ChemBase ID: 216224
• Molecular Formular: C27H46ClNO2
• Molecular Mass: 452.11264
• Monoisotopic Mass: 451.3217074
• SMILES: N12[C@H]([C@@H]([C@@H]3C([C@H]4[C@H](C5[C@@H](C6([C@@H]([C@H](C5)O)C[C@H](CC6)O)C)C4)CC3)C1)C)CC[C@H](C2)C.Cl
• Canonical SMILES: O[C@H]1CCC2([C@H](C1)[C@@H](O)CC1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1C2CN2C[C@H](C)CC[C@H]2[C@@H]1C)C.Cl
• InChI: InChI=1S/C27H45NO2.ClH/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3;/h15-26,29-30H,4-14H2,1-3H3;1H/t15-,16-,17+,18-,19-,20-,21?,22?,23+,24-,25+,26+,27?;/m1./s1
• InChIKey: JZNCEDNICWRMEX-BQVVVAIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6R,9S,10R,11S,14S,17S,18S,20S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosane-17,20-diol hydrochloride
• IUPAC Traditional name: (1R,6R,9S,10R,11S,14S,17S,18S,20S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosane-17,20-diol hydrochloride

Database IDs

• PubChem SID: 164272134
• PubChem CID: 52994228

CALCULATED PROPERTIES

• Acid pKa: 14.751598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7434369
• LogD (pH = 7.4): 2.361183
• Log P: 3.9163618
• Molar Refractivity: 121.9326 cm^3
• Polarizability: 48.857704 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Genuine Natural Compounds