(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 3-(propanoyloxy)propanoate

• ChemBase ID: 193671
• Molecular Formular: C43H75NO16
• Molecular Mass: 862.0527
• Monoisotopic Mass: 861.50858533
• 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)CCOC(=O)CC
• Canonical SMILES: CCC(=O)OCCC(=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
• InChI: InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27-,28+,29-,32?,34+,35-,36-,37-,38-,40?,41?,42+,43-/m1/s1
• InChIKey: OZJXTWMDBPQRGI-XRVDWQEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC 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 3-(propanoyloxy)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 3-(propanoyloxy)propanoate

Database IDs

• PubChem SID: 164249581
• PubChem CID: 16398159

CALCULATED PROPERTIES

• Acid pKa: 12.66394
• H Acceptors: 14
• H Donor: 4
• LogD (pH = 5.5): 1.2608199
• LogD (pH = 7.4): 3.0048363
• Log P: 3.5989401
• Molar Refractivity: 215.3686 cm^3
• Polarizability: 87.788155 Å^3
• Polar Surface Area: 226.28 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds