NWM

(3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate

Created: 2013-04-23
Last modified:  2014-10-01

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Chemical Details

Formal Charge0
Atom Count92
Chiral Atom Count7
Bond Count92
Aromatic Bond Count6
2D diagram of NWM
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Chemical Component Summary

Name(3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate
Systematic Name (OpenEye OEToolkits)[(3R,4S,5R,6S,10R,11R,12R)-11-acetyloxy-14-[methanoyl(methyl)amino]-4,6,10,12-tetramethyl-5-oxidanyl-9-oxidanylidene-1-phenylmethoxy-tetradecan-3-yl] propanoate
FormulaC32 H51 N O8
Molecular Weight577.749
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=CN(C)CCC(C)C(OC(=O)C)C(C(=O)CCC(C)C(O)C(C)C(OC(=O)CC)CCOCc1ccccc1)C
SMILESCACTVS3.370CCC(=O)O[CH](CCOCc1ccccc1)[CH](C)[CH](O)[CH](C)CCC(=O)[CH](C)[CH](OC(C)=O)[CH](C)CCN(C)C=O
SMILESOpenEye OEToolkits1.7.6CCC(=O)OC(CCOCc1ccccc1)C(C)C(C(C)CCC(=O)C(C)C(C(C)CCN(C)C=O)OC(=O)C)O
Canonical SMILESCACTVS3.370 CCC(=O)O[C@H](CCOCc1ccccc1)[C@@H](C)[C@H](O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)CCN(C)C=O
Canonical SMILESOpenEye OEToolkits1.7.6 CCC(=O)O[C@H](CCOCc1ccccc1)[C@@H](C)[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)CCN(C)C=O)OC(=O)C)O
InChIInChI1.03 InChI=1S/C32H51NO8/c1-8-30(37)41-29(17-19-39-20-27-12-10-9-11-13-27)25(5)31(38)22(2)14-15-28(36)24(4)32(40-26(6)35)23(3)16-18-33(7)21-34/h9-13,21-25,29,31-32,38H,8,14-20H2,1-7H3/t22-,23+,24-,25+,29+,31+,32+/m0/s1
InChIKeyInChI1.03 XTSMHDZMNHFSNK-YEERNSKASA-N

Related Resource References

Resource NameReference
PubChem 137349813