(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl 3-(acetyloxy)-2-hydroxy-2-methylbutanoate

• ChemBase ID: 181262
• Molecular Formular: C41H63NO14
• Molecular Mass: 793.93722
• Monoisotopic Mass: 793.4248557
• SMILES: [C@@]123[C@H]([C@@]4([C@H]([C@@H]([C@@H]5[C@@]([C@H]6N(C[C@H]5[C@@H]4C3)C[C@H](CC6)C)(O)C)O)OC(=O)C(CC)C)O)[C@@H](C[C@@H]3[C@@](O2)([C@@H](OC(=O)C(C(OC(=O)C)C)(O)C)CC[C@]13C)O)OC(=O)C
• Canonical SMILES: CCC(C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)C[C@H]4[C@]5([C@]1(C3)O[C@@]4(O)[C@H](CC5)OC(=O)C(C(OC(=O)C)C)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C
• InChI: InChI=1S/C41H63NO14/c1-10-20(3)34(46)55-33-31(45)30-24(18-42-17-19(2)11-12-28(42)38(30,9)49)25-16-39-32(40(25,33)50)26(53-23(6)44)15-27-36(39,7)14-13-29(41(27,51)56-39)54-35(47)37(8,48)21(4)52-22(5)43/h19-21,24-33,45,48-51H,10-18H2,1-9H3/t19-,20?,21?,24-,25-,26+,27?,28-,29-,30+,31+,32+,33-,36-,37?,38+,39+,40-,41+/m0/s1
• InChIKey: KBGNYIWYDYVUFP-UFZXBJFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0^2,^1^1.0^4,^9.0^1^5,^2^5.0^1^8,^2^3.0^1^9,^2^5]hexacosan-22-yl 3-(acetyloxy)-2-hydroxy-2-methylbutanoate
• IUPAC Traditional name: (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0^2,^1^1.0^4,^9.0^1^5,^2^5.0^1^8,^2^3.0^1^9,^2^5]hexacosan-22-yl 3-(acetyloxy)-2-hydroxy-2-methylbutanoate

Database IDs

• PubChem SID: 164237172
• PubChem CID: 44891266

CALCULATED PROPERTIES

• Acid pKa: 10.8134165
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -0.9343396
• LogD (pH = 7.4): 0.8255462
• Log P: 1.5001063
• Molar Refractivity: 195.2587 cm^3
• Polarizability: 79.74207 Å^3
• Polar Surface Area: 218.82 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds