(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,20-diol

• ChemBase ID: 186976
• Molecular Formular: C27H45NO2
• Molecular Mass: 415.6517
• Monoisotopic Mass: 415.34502969
• SMILES: N12[C@H]([C@]([C@H]3[C@H]([C@H]4[C@H]([C@H]5[C@@H]([C@@]6([C@@H](CC5)C[C@H](CC6)O)C)C4)CC3)C1)(O)C)CC[C@@H](C2)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C
• InChI: InChI=1S/C27H45NO2/c1-16-4-9-25-27(3,30)23-8-7-19-20-6-5-17-12-18(29)10-11-26(17,2)24(20)13-21(19)22(23)15-28(25)14-16/h16-25,29-30H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,23+,24-,25-,26-,27-/m0/s1
• InChIKey: CGSTWGORIYPEBG-YXSXJYGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23S,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-10,20-diol
• IUPAC Traditional name: (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23S,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-10,20-diol

Database IDs

• PubChem SID: 164242886
• PubChem CID: 45490440

CALCULATED PROPERTIES

• Acid pKa: 14.198716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65424985
• LogD (pH = 7.4): 1.1472793
• Log P: 4.1437807
• Molar Refractivity: 121.7912 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

• Classification: Rare Genuine Natural Compounds