FW1

Fusicoccin A aglycone

Created:	2011-07-06
Last modified:	2020-06-05

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1 entries where FW1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	8
Bond Count	67
Aromatic Bond Count	0

2D diagram of FW1

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Chemical Component Summary
Name	Fusicoccin A aglycone
Synonyms	(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₃ H₃₆ O₆
Molecular Weight	408.528
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC(C2=C1C(O)C(O)C(C3C(=CC1(C)C(O)C2)C(CC3)COC)C)C)C
SMILES	CACTVS	3.370	COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)[CH](C)COC(C)=O
SMILES	OpenEye OEToolkits	1.7.2	CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)COC(=O)C)O)C)COC
Canonical SMILES	CACTVS	3.370	COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)[C@H](C)COC(C)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O)[C@H](C)COC(=O)C)O)C)COC
InChI	InChI	1.03	InChI=1S/C23H36O6/c1-12(10-29-14(3)24)17-8-19(25)23(4)9-18-15(11-28-5)6-7-16(18)13(2)21(26)22(27)20(17)23/h9,12-13,15-16,19,21-22,25-27H,6-8,10-11H2,1-5H3/b18-9-/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1
InChIKey	InChI	1.03	JWXDGEQLSBXQMO-FXMNBVRKSA-N

Related Resource References

Resource Name	Reference
PubChem	11711234

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.