27H

ferutinine

Created:	2013-09-05
Last modified:	2020-06-05

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2 entries where 27H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	4
Bond Count	58
Aromatic Bond Count	6

2D diagram of 27H

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Chemical Component Summary
Name	ferutinine
Synonyms	(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
Systematic Name (OpenEye OEToolkits)	[(3R,3aS,4S,8aR)-6,8a-dimethyl-3-oxidanyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-oxidanylbenzoate
Formula	C₂₂ H₃₀ O₄
Molecular Weight	358.471
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC1C2C(CC=C(C)C1)(CCC2(O)C(C)C)C)c3ccc(O)cc3
SMILES	CACTVS	3.385	CC(C)[C]1(O)CC[C]2(C)CC=C(C)C[CH](OC(=O)c3ccc(O)cc3)[CH]12
SMILES	OpenEye OEToolkits	1.7.6	CC1=CCC2(CCC(C2C(C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
Canonical SMILES	CACTVS	3.385	CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]12
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
InChI	InChI	1.03	InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1
InChIKey	InChI	1.03	CYSHNJQMYORNJI-YUVXSKOASA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL465040
PubChem	354654
ChEMBL	CHEMBL465040

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