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

• ChemBase ID: 189446
• Molecular Formular: C28H46INO3
• Molecular Mass: 571.57421
• Monoisotopic Mass: 571.25224234
• 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)C.[I-]
• 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(C)C[C@@H](C)CC[C@H]2[C@@]1(C)O)C.[I-]
• InChI: InChI=1S/C28H46NO3.HI/c1-16-5-8-26-28(3,32)22-7-6-18-19(21(22)15-29(26,4)14-16)12-23-20(18)13-25(31)24-11-17(30)9-10-27(23,24)2;/h16-24,26,30,32H,5-15H2,1-4H3;1H/q+1;/p-1/t16-,17-,18+,19+,20-,21-,22+,23-,24+,26-,27+,28-,29?;/m0./s1
• InChIKey: FUJUQGXOGHQLQL-BHQGEJSGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-4,6,10,23-tetramethyl-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 iodide
• IUPAC Traditional name: (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-4,6,10,23-tetramethyl-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 iodide

Database IDs

• PubChem SID: 164245356
• PubChem CID: 52993655

CALCULATED PROPERTIES

• Acid pKa: 12.9858055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9418063
• LogD (pH = 7.4): -0.9417852
• Log P: -0.9418066
• Molar Refractivity: 138.3721 cm^3
• Polarizability: 50.700195 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Genuine Natural Compounds