7G1

(1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol

Created:	2016-10-19
Last modified:	2017-01-18

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1 entries where 7G1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	4
Bond Count	47
Aromatic Bond Count	6

2D diagram of 7G1

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Chemical Component Summary
Name	(1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol
Systematic Name (OpenEye OEToolkits)	(1~{S},3~{a}~{S},5~{S},7~{a}~{S})-7~{a}-methylspiro[2,3,3~{a},4,6,7-hexahydro-1~{H}-indene-5,1'-2,3-dihydroindene]-1,5'-diol
Formula	C₁₈ H₂₄ O₂
Molecular Weight	272.382
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C4(CC2C(C1)(C)C(O)CC2)c3ccc(O)cc3CC4
SMILES	CACTVS	3.385	C[C]12CC[C]3(CCc4cc(O)ccc34)C[CH]1CC[CH]2O
SMILES	OpenEye OEToolkits	2.0.6	CC12CCC3(CCc4c3ccc(c4)O)CC1CCC2O
Canonical SMILES	CACTVS	3.385	C[C@]12CC[C@@]3(CCc4cc(O)ccc34)C[C@@H]1CC[C@@H]2O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@]12CC[C@@]3(CCc4c3ccc(c4)O)C[C@@H]1CC[C@@H]2O
InChI	InChI	1.03	InChI=1S/C18H24O2/c1-17-8-9-18(11-13(17)2-5-16(17)20)7-6-12-10-14(19)3-4-15(12)18/h3-4,10,13,16,19-20H,2,5-9,11H2,1H3/t13-,16-,17-,18-/m0/s1
InChIKey	InChI	1.03	BGBMCMKSOQATFR-MGHWNKPDSA-N

Related Resource References

Resource Name	Reference
PubChem	70683627
ChEMBL	CHEMBL2029656

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