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

• ChemBase ID: 216630
• Molecular Formular: C27H46ClNO2
• Molecular Mass: 452.11264
• Monoisotopic Mass: 451.3217074
• SMILES: N12C([C@@H](C3C(C4C(C5C([C@@]6([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]1CC[C@]2([C@H](C1)[C@@H](O)CC1C2CC2C1CCC1C2CN2C[C@H](C)CCC2[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-CDAFFTIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,10R,17S,18S,20S,23R)-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: (6R,10R,17S,18S,20S,23R)-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: 164272540
• PubChem CID: 52994235

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: Genuine Natural Compounds