5K9

(9~{R},10~{a}~{S})-6,6,9-trimethyl-3-pentyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol

Created:	2021-07-12
Last modified:	2022-12-28

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1 entries where 5K9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	6

2D diagram of 5K9

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Chemical Component Summary
Name	(9~{R},10~{a}~{S})-6,6,9-trimethyl-3-pentyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
Systematic Name (OpenEye OEToolkits)	(9~{R})-6,6,9-trimethyl-3-pentyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
Formula	C₂₁ H₃₂ O₂
Molecular Weight	316.478
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCCc1cc(O)c2[CH]3C[CH](C)CC[CH]3C(C)(C)Oc2c1
SMILES	OpenEye OEToolkits	2.0.7	CCCCCc1cc(c2c(c1)OC(C3C2CC(CC3)C)(C)C)O
Canonical SMILES	CACTVS	3.385	CCCCCc1cc(O)c2[C@H]3C[C@H](C)CC[C@@H]3C(C)(C)Oc2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCc1cc(c2c(c1)OC(C3C2C[C@@H](CC3)C)(C)C)O
InChI	InChI	1.03	InChI=1S/C21H32O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h12-14,16-17,22H,5-11H2,1-4H3/t14-,16+,17+/m1/s1
InChIKey	InChI	1.03	XKRHRBJLCLXSGE-PVAVHDDUSA-N

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.