(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-4-ium-4-olate

• ChemBase ID: 189307
• Molecular Formular: C27H43NO4
• Molecular Mass: 445.63462
• Monoisotopic Mass: 445.31920886
• SMILES: [N+]12([C@H]([C@]([C@H]3[C@H]([C@H]4[C@H]([C@H]5[C@@H]([C@@]6([C@@H](C(=O)C5)C[C@H](CC6)O)C)C4)CC3)C1)(O)C)CC[C@@H](C2)C)[O-]
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2C[N+]2([O-])C[C@@H](C)CC[C@H]2[C@@]1(C)O)C
• InChI: InChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-,28?/m0/s1
• InChIKey: RTQDXHMAHWNJLQ-QCCAPMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-4-ium-4-olate
• IUPAC Traditional name: (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-4-ium-4-olate

Database IDs

• PubChem SID: 164245217
• PubChem CID: 16397295

CALCULATED PROPERTIES

• Acid pKa: 13.6736145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0961485
• LogD (pH = 7.4): 2.0961545
• Log P: 2.096155
• Molar Refractivity: 124.5034 cm^3
• Polarizability: 49.061417 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds