(3S,5R,8R,10R,11R,14R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol hydrochloride

• ChemBase ID: 207003
• Molecular Formular: C20H28ClNO3
• Molecular Mass: 365.89422
• Monoisotopic Mass: 365.17577144
• SMILES: N12[C@H]3C45C6[C@]7(C3[C@H]([C@H](C(=C)C7)[C@H]6O)O)CC1C4[C@](C2)(C[C@@H](C5)O)C.Cl
• Canonical SMILES: O[C@H]1C[C@@]2(C)CN3[C@H]4C5(C1)C2C3C[C@]12C5[C@H](O)[C@H]([C@@H](C41)O)C(=C)C2.Cl
• InChI: InChI=1S/C20H27NO3.ClH/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18;/h9-17,22-24H,1,3-7H2,2H3;1H/t9-,10?,11-,12?,13-,14+,15?,16?,17+,18-,19-,20?;/m0./s1
• InChIKey: FYJNFPYTJQUYMD-MNOLAADYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R,8R,10R,11R,14R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^1,^8.0^5,^1^7.0^7,^1^6.0^9,^1^4.0^1^4,^1^8]nonadecane-3,10,19-triol hydrochloride
• IUPAC Traditional name: (3S,5R,8R,10R,11R,14R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^1,^8.0^5,^1^7.0^7,^1^6.0^9,^1^4.0^1^4,^1^8]nonadecane-3,10,19-triol hydrochloride

Database IDs

• PubChem SID: 164262913
• PubChem CID: 52994013

CALCULATED PROPERTIES

• Acid pKa: 14.152448
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.081868
• LogD (pH = 7.4): -2.4532459
• Log P: -0.9227646
• Molar Refractivity: 88.4586 cm^3
• Polarizability: 35.616085 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds