7X0

(1R,2S,4aS,4bS,8aS,10S,10aS)-2-[(2S)-3-methoxy-2-methyl-2-oxidanyl-3-oxidanylidene-propanoyl]-2,3,4b,8,8,10a-hexamethyl-10-oxidanyl-7,9-bis(oxidanylidene)-1,4a,5,6,8a,10-hexahydrophenanthrene-1-carboxylic acid

Created: 2017-02-01
Last modified:  2017-07-26

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count8
Bond Count73
Aromatic Bond Count0
2D diagram of 7X0
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Chemical Component Summary

Name(1R,2S,4aS,4bS,8aS,10S,10aS)-2-[(2S)-3-methoxy-2-methyl-2-oxidanyl-3-oxidanylidene-propanoyl]-2,3,4b,8,8,10a-hexamethyl-10-oxidanyl-7,9-bis(oxidanylidene)-1,4a,5,6,8a,10-hexahydrophenanthrene-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{R},2~{S},4~{a}~{S},4~{b}~{S},8~{a}~{S},10~{S},10~{a}~{S})-2-[(2~{S})-3-methoxy-2-methyl-2-oxidanyl-3-oxidanylidene-propanoyl]-2,3,4~{b},8,8,10~{a}-hexamethyl-10-oxidanyl-7,9-bis(oxidanylidene)-1,4~{a},5,6,8~{a},10-hexahydrophenanthrene-1-carboxylic acid
FormulaC26 H36 O9
Molecular Weight492.559
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)[C](C)(O)C(=O)[C]1(C)[CH](C(O)=O)[C]2(C)[CH](O)C(=O)[CH]3C(C)(C)C(=O)CC[C]3(C)[CH]2C=C1C
SMILESOpenEye OEToolkits2.0.6CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C(C1(C)C(=O)C(C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C
Canonical SMILESCACTVS3.385 COC(=O)[C@@](C)(O)C(=O)[C@@]1(C)[C@H](C(O)=O)[C@@]2(C)[C@H](O)C(=O)[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2C=C1C
Canonical SMILESOpenEye OEToolkits2.0.6 CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C@@]2([C@H]([C@]1(C)C(=O)[C@@](C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C
InChIInChI1.03 InChI=1S/C26H36O9/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17(19(30)31)24(12,5)20(32)26(7,34)21(33)35-8/h11,13,16-18,29,34H,9-10H2,1-8H3,(H,30,31)/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1
InChIKeyInChI1.03 LIOASRYHIAHNQJ-MVORVNTJSA-N

Related Resource References

Resource NameReference
PubChem 129011637