(dodecyloxy)sulfonic acid (3R,4S,6R)-4-(dimethylamino)-2-{[(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl]oxy}-6-methyloxan-3-yl propanoate

• ChemBase ID: 183867
• Molecular Formular: C52H97NO18S
• Molecular Mass: 1056.38748
• Monoisotopic Mass: 1055.64263627
• SMILES: [C@@H]1(C(O[C@@H]2[C@@H]([C@@H]([C@H](C(=O)O[C@@H]([C@]([C@H]([C@H](C(=O)[C@@H](CC2(O)C)C)C)O)(O)C)CC)C)OC2C[C@@]([C@@H]([C@H](O2)C)O)(OC)C)C)O[C@@H](C[C@@H]1N(C)C)C)OC(=O)CC.S(=O)(=O)(O)OCCCCCCCCCCCC
• Canonical SMILES: CCC(=O)O[C@H]1C(O[C@@H](C[C@@H]1N(C)C)C)O[C@@H]1[C@H](C)[C@H](OC2O[C@H](C)[C@H]([C@@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@H]([C@H](C(=O)[C@@H](CC1(C)O)C)C)O)(C)O.CCCCCCCCCCCCOS(=O)(=O)O
• InChI: InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25-,26+,27-,29?,31+,32-,33-,34-,35-,37?,38?,39+,40-;/m1./s1
• InChIKey: AWMFUEJKWXESNL-OZCMZKDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dodecyloxy)sulfonic acid (3R,4S,6R)-4-(dimethylamino)-2-{[(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl]oxy}-6-methyloxan-3-yl propanoate
• IUPAC Traditional name: (3R,4S,6R)-4-(dimethylamino)-2-{[(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl]oxy}-6-methyloxan-3-yl propanoate N-dodecyl sulfate

Database IDs

• PubChem SID: 164239777
• PubChem CID: 16395817

CALCULATED PROPERTIES

• Acid pKa: 12.66394
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 1.3999294
• LogD (pH = 7.4): 3.1439457
• Log P: 3.7380502
• Molar Refractivity: 199.8155 cm^3
• Polarizability: 81.44333 Å^3
• Polar Surface Area: 199.98 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: dodecyl hydrogen sulfate
• Classification: Derivatives & analogs of Natural Compounds