7BS

(4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooctadeca-5,9,13,15-tetraen-4-yl 3-O-methyl-beta-D-glucopyranoside

Created:	2015-02-27
Last modified:	2021-03-01

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1 entries where 7BS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	95
Chiral Atom Count	9
Bond Count	96
Aromatic Bond Count	0

2D diagram of 7BS

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Chemical Component Summary
Name	(4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooctadeca-5,9,13,15-tetraen-4-yl 3-O-methyl-beta-D-glucopyranoside
Synonyms	Biselyngbyaside
Systematic Name (OpenEye OEToolkits)	(4S,5E,8S,9E,11S,13E,15E,18R)-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
Formula	C₃₄ H₅₂ O₉
Molecular Weight	604.771
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC2CC=CC(OC1OC(C(C(C1O)OC)O)CO)CC(OC(CC=CC=CCC(C=C2C)C)[C@H]=C(C)C[C@H]=CC)=O
SMILES	CACTVS	3.385	CO[CH]1CC=C[CH](CC(=O)O[CH](CC=CC=CC[CH](C)C=C1C)C=C(C)CC=CC)O[CH]2O[CH](CO)[CH](O)[CH](OC)[CH]2O
SMILES	OpenEye OEToolkits	1.9.2	CC=CCC(=CC1CC=CC=CCC(C=C(C(CC=CC(CC(=O)O1)OC2C(C(C(C(O2)CO)O)OC)O)OC)C)C)C
Canonical SMILES	CACTVS	3.385	CO[C@H]/1C/C=C/[C@H](CC(=O)O[C@H](C\C=C\C=C\C[C@H](C)\C=C/1C)/C=C(/C)C/C=C/C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.9.2	C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=C(/[C@H](C/C=C/[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)\C)C)/C
InChI	InChI	1.03	InChI=1S/C34H52O9/c1-7-8-14-24(3)20-26-16-12-10-9-11-15-23(2)19-25(4)28(39-5)18-13-17-27(21-30(36)41-26)42-34-32(38)33(40-6)31(37)29(22-35)43-34/h7-13,17,19-20,23,26-29,31-35,37-38H,14-16,18,21-22H2,1-6H3/b8-7+,11-9+,12-10+,17-13+,24-20-,25-19+/t23-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1
InChIKey	InChI	1.03	QLNOFWPLTFNJPW-CMAVNLJPSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4207081
PubChem	44140287
ChEMBL	CHEMBL4207081

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.