A1IV6

1-[(8R,9S,13S,14S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone

Created:	2024-12-05
Last modified:	2025-06-04

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1 entries where A1IV6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	5
Bond Count	51
Aromatic Bond Count	6

2D diagram of A1IV6

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Chemical Component Summary
Name	1-[(8R,9S,13S,14S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone
Systematic Name (OpenEye OEToolkits)	1-[(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone
Formula	C₂₀ H₂₆ O₂
Molecular Weight	298.419
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)c1ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2c1
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)c1ccc2c(c1)CCC3C2CCC4(C3CCC4O)C
Canonical SMILES	CACTVS	3.385	CC(=O)c1ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)c1ccc2c(c1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
InChI	InChI	1.06	InChI=1S/C20H26O2/c1-12(21)13-3-5-15-14(11-13)4-6-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h3,5,11,16-19,22H,4,6-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1
InChIKey	InChI	1.06	LURXOLBKAUTYIC-SLHNCBLASA-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.