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

• ChemBase ID: 216388
• Molecular Formular: C27H45NO3
• Molecular Mass: 431.6511
• Monoisotopic Mass: 431.33994431
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@H]([C@H]4N(C3)C[C@@H](CC4)C)C)CC2)C[C@@H]2[C@@]3([C@@H]([C@@H](C[C@@H]12)O)C[C@@H](CC3)O)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@@]1(O)CC[C@H]1[C@H]2CN2C[C@H](C)CC[C@H]2[C@@H]1C)C
• InChI: InChI=1S/C27H45NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20+,21+,22-,23-,24+,25-,26-,27+/m1/s1
• InChIKey: NQGYOUYEGZOZBN-QAJIXOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,9S,10R,11S,14R,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-14,17,20-triol
• IUPAC Traditional name: (1S,2R,6R,9S,10R,11S,14R,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-14,17,20-triol

Database IDs

• PubChem SID: 164272298
• PubChem CID: 16406745

CALCULATED PROPERTIES

• Acid pKa: 14.187565
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.73205715
• LogD (pH = 7.4): -0.22907107
• Log P: 2.757062
• Molar Refractivity: 123.4607 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: Rare Genuine Natural Compounds