SG9

Spongistatin-1

Created:	2018-01-18
Last modified:	2018-05-30

Find Related PDB Entry
1 entries where SG9 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	180
Chiral Atom Count	24
Bond Count	186
Aromatic Bond Count	0

2D diagram of SG9

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	Spongistatin-1
Formula	C₆₃ H₉₅ Cl O₂₁
Molecular Weight	1,223.869
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CO[CH]1C[CH]2CC(=O)[CH](C)[CH](OC(C)=O)[CH](C)C(=C)C[CH]3C[C](C)(O)C[C]4(C[CH](C[CH](CC(=O)O[CH]5[CH](C)[CH](O[CH](CC(=C)C[CH](O)C=CC(Cl)=C)[CH]5O)[CH](O)[C]6(O)C[CH](O)[CH](C)[CH](CCCC=C[CH]7C[CH](O)C[C](C1)(O2)O7)O6)O4)OC(C)=O)O3
SMILES	OpenEye OEToolkits	2.0.6	CC1C2CCCC=CC3CC(CC4(O3)CC(CC(O4)CC(=O)C(C(C(C(=C)CC5CC(CC6(O5)CC(CC(O6)CC(=O)OC7C(C(C(C(O2)(CC1O)O)O)OC(C7O)CC(=C)CC(C=CC(=C)Cl)O)C)OC(=O)C)(C)O)C)OC(=O)C)C)OC)O
Canonical SMILES	CACTVS	3.385	CO[C@H]1C[C@H]2CC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)C(=C)C[C@H]3C[C@](C)(O)C[C@@]4(C[C@H](C[C@H](CC(=O)O[C@@H]5[C@@H](C)[C@@H](O[C@H](CC(=C)C[C@H](O)/C=C/C(Cl)=C)[C@H]5O)[C@H](O)[C@@]6(O)C[C@H](O)[C@@H](C)[C@@H](CCC\C=C/[C@H]7C[C@H](O)C[C@](C1)(O2)O7)O6)O4)OC(C)=O)O3
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H]1[C@H]2CCC/C=C\[C@H]3C[C@@H](C[C@]4(O3)C[C@H](C[C@H](O4)CC(=O)[C@H]([C@H]([C@@H](C(=C)C[C@H]5C[C@](C[C@]6(O5)C[C@H](C[C@@H](O6)CC(=O)O[C@@H]7[C@H]([C@H]([C@@H]([C@](O2)(C[C@@H]1O)O)O)O[C@@H]([C@H]7O)CC(=C)C[C@@H](/C=C/C(=C)Cl)O)C)OC(=O)C)(C)O)C)OC(=O)C)C)OC)O
InChI	InChI	1.03	InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37-,38-,39-,42-,43+,44+,45+,46-,47+,48+,49+,51+,52-,53-,55-,56+,57-,58-,59+,60+,61-,62-,63-/m1/s1
InChIKey	InChI	1.03	ICXJVZHDZFXYQC-XKQUEHJYSA-N

Related Resource References

Resource Name	Reference
PubChem	9898465

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.