[8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C30H47NO6 — CID 10164831

IUPAC[8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(CC(=O)NC3CC3)OC(C)=O)C21
InChIInChI=1S/C30H47NO6/c1-7-30(5,6)29(35)37-26-15-18(2)14-21-9-8-19(3)25(28(21)26)13-12-23(33)16-24(36-20(4)32)17-27(34)31-22-10-11-22/h8-9,14,18-19,22-26,28,33H,7,10-13,15-17H2,1-6H3,(H,31,34)
InChIKeyAOMJIVYFQZFGJL-UHFFFAOYSA-N
MW517.71 g/mol
LogP4.87
Rot. Bonds12

About [8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 10164831) has the molecular formula C30H47NO6 and a molecular weight of 517.71 g/mol. Its IUPAC name is [8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID10164831
Molecular FormulaC30H47NO6
Molecular Weight517.71 g/mol
Exact Mass517.34
IUPAC Name[8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(CC(=O)NC3CC3)OC(C)=O)C21
InChIInChI=1S/C30H47NO6/c1-7-30(5,6)29(35)37-26-15-18(2)14-21-9-8-19(3)25(28(21)26)13-12-23(33)16-24(36-20(4)32)17-27(34)31-22-10-11-22/h8-9,14,18-19,22-26,28,33H,7,10-13,15-17H2,1-6H3,(H,31,34)
InChIKeyAOMJIVYFQZFGJL-UHFFFAOYSA-N
XLogP4.87
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(dimethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59069766
[(3R,7S,8S)-8-[(3S,5R)-3,5-dihydroxy-7-[[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]amino]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 140680337
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58942061
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 130319879
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 11753731
[(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 123945925
7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 19365364
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;methane
CID 160824247
(2S,3S,4S,5R,6S)-6-[(3S,5S)-7-[(1R,2R,6S,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139025227
(6R,8R)-10-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2-[3-(diaminomethylideneamino)propyl]-6,8-dihydroxy-4-oxodecanoic acid
CID 58329094
[(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate
CID 134138507
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 90696992

Frequently Asked Questions

What is the IUPAC name of [8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 10164831) is [8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(CC(=O)NC3CC3)OC(C)=O)C21.
What is the InChIKey of [8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is AOMJIVYFQZFGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO6/c1-7-30(5,6)29(35)37-26-15-18(2)14-21-9-8-19(3)25(28(21)26)13-12-23(33)16-24(36-20(4)32)17-27(34)31-22-10-11-22/h8-9,14,18-19,22-26,28,33H,7,10-13,15-17H2,1-6H3,(H,31,34).
What are the key properties of [8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 517.71 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 10164831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).