(1S,2R,6S,9S,10R,11S,13S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-13,17,20-triol

• ChemBase ID: 204344
• Molecular Formular: C27H45NO3
• Molecular Mass: 431.6511
• Monoisotopic Mass: 431.33994431
• SMILES: N12[C@H]([C@@H]([C@@H]3[C@H]([C@H]4C([C@H]5[C@@H]([C@@]6([C@@H]([C@@H](C5)O)C[C@@H](CC6)O)C)C4)[C@H](C3)O)C1)C)CC[C@@H](C2)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2C1[C@@H](O)C[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@H]1C)C
• InChI: InChI=1S/C27H45NO3/c1-14-4-5-23-15(2)17-10-25(31)26-18(20(17)13-28(23)12-14)9-21-19(26)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-26,29-31H,4-13H2,1-3H3/t14-,15+,16+,17+,18-,19+,20+,21-,22+,23-,24+,25-,26?,27+/m0/s1
• InChIKey: OFBFDCQSKGYUKF-KYVBOJHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6S,9S,10R,11S,13S,15R,17R,18S,20R,23R,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-13,17,20-triol
• IUPAC Traditional name: (1S,2R,6S,9S,10R,11S,13S,15R,17R,18S,20R,23R,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-13,17,20-triol

Database IDs

• PubChem SID: 164260254
• PubChem CID: 16401115

CALCULATED PROPERTIES

• Acid pKa: 14.751508
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5215314
• LogD (pH = 7.4): 1.1284351
• Log P: 2.607597
• Molar Refractivity: 123.5251 cm^3
• Polarizability: 49.468704 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds