CWH
Summary
Name: | [(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimeth yl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate |
Synonyms: | LC-KA05 |
Formula: | C27 H49 N O8 |
Formal charge: | 0 |
Formula weight: | 515.68 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | [(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimethyl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C27H49NO8/c1-16(7-10-22(31)11-8-17(2)13-14-28-26(33)20(5)29)9-12-23(35-21(6)30)15-24-18(3)25(32)19(4)27(34)36-24/h16-20,22-24,27,29,31,34H,7-15H2,1-6H3,(H,28,33)/t16-,17+,18-,19+,20+,22+,23+,24-,27+/m1/s1 |
InChIKey | InChI | 1.03 | OEJUFLVQZDMQAY-BVGDNXMFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCNC(=O)[C@H](C)O)CC[C@@H](O)CC[C@@H](C)CC[C@@H](C[C@H]1O[C@H](O)[C@@H](C)C(=O)[C@@H]1C)OC(C)=O |
SMILES | CACTVS | 3.385 | C[CH](CCNC(=O)[CH](C)O)CC[CH](O)CC[CH](C)CC[CH](C[CH]1O[CH](O)[CH](C)C(=O)[CH]1C)OC(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1[C@H](O[C@@H]([C@H](C1=O)C)O)C[C@H](CC[C@H](C)CC[C@@H](CC[C@H](C)CCNC(=O)[C@H](C)O)O)OC(=O)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1C(OC(C(C1=O)C)O)CC(CCC(C)CCC(CCC(C)CCNC(=O)C(C)O)O)OC(=O)C |