(1S,6R,9S,10R,11S,14R,17S,18S,20R,23R,24S)-20-(acetyloxy)-14-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-yl acetate

• ChemBase ID: 216982
• Molecular Formular: C31H49NO5
• Molecular Mass: 515.72446
• Monoisotopic Mass: 515.36107367
• SMILES: [C@@]12(C3[C@@H]([C@@]4([C@@H]([C@H](C3)OC(=O)C)C[C@H](OC(=O)C)CC4)C)C[C@H]1C1[C@@H]([C@H]([C@H]3N(C1)C[C@@H](CC3)C)C)CC2)O
• Canonical SMILES: C[C@@H]1CC[C@@H]2N(C1)CC1[C@@H]([C@H]2C)CC[C@@]2([C@H]1C[C@H]1C2C[C@@H]([C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C31H49NO5/c1-17-6-7-28-18(2)22-9-11-31(35)24(23(22)16-32(28)15-17)13-25-26(31)14-29(37-20(4)34)27-12-21(36-19(3)33)8-10-30(25,27)5/h17-18,21-29,35H,6-16H2,1-5H3/t17-,18-,21-,22-,23?,24+,25+,26?,27-,28+,29+,30-,31+/m1/s1
• InChIKey: HXCNNBUQYOTILV-TYLZMPHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R,9S,10R,11S,14R,17S,18S,20R,23R,24S)-20-(acetyloxy)-14-hydroxy-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]pentacosan-17-yl acetate
• IUPAC Traditional name: (1S,6R,9S,10R,11S,14R,17S,18S,20R,23R,24S)-20-(acetyloxy)-14-hydroxy-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]pentacosan-17-yl acetate

Database IDs

• PubChem SID: 164272892
• PubChem CID: 16407130

CALCULATED PROPERTIES

• Acid pKa: 14.3270855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15019365
• LogD (pH = 7.4): 0.65317965
• Log P: 3.6393127
• Molar Refractivity: 141.7637 cm^3
• Polarizability: 57.132004 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds