[(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

C27H45NO5 — CID 59069766

IUPAC[(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
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)N(C)C)[C@H]21
InChIInChI=1S/C27H45NO5/c1-8-27(4,5)26(32)33-23-14-17(2)13-19-10-9-18(3)22(25(19)23)12-11-20(29)15-21(30)16-24(31)28(6)7/h9-10,13,17-18,20-23,25,29-30H,8,11-12,14-16H2,1-7H3/t17-,18-,20+,21+,22-,23-,25-/m0/s1
InChIKeyXLDRDAVRFQTYKA-MLKWKJRISA-N
MW463.66 g/mol
LogP4.11
Rot. Bonds10

About [(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

[(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 (PubChem CID 59069766) has the molecular formula C27H45NO5 and a molecular weight of 463.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59069766
Molecular FormulaC27H45NO5
Molecular Weight463.66 g/mol
Exact Mass463.33
IUPAC Name[(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
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)N(C)C)[C@H]21
InChIInChI=1S/C27H45NO5/c1-8-27(4,5)26(32)33-23-14-17(2)13-19-10-9-18(3)22(25(19)23)12-11-20(29)15-21(30)16-24(31)28(6)7/h9-10,13,17-18,20-23,25,29-30H,8,11-12,14-16H2,1-7H3/t17-,18-,20+,21+,22-,23-,25-/m0/s1
InChIKeyXLDRDAVRFQTYKA-MLKWKJRISA-N
XLogP4.11
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (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 11048644
(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
7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 19365364
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 130319879
[(3R,7S,8S)-8-[(3S,5R)-3,5-dihydroxy-7-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethylamino]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118233157
(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
(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
[(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
[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
[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
[8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 10304268
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)N(C)C)[C@H]21.
What is the InChIKey of [(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?
The InChIKey is XLDRDAVRFQTYKA-MLKWKJRISA-N. The full InChI is InChI=1S/C27H45NO5/c1-8-27(4,5)26(32)33-23-14-17(2)13-19-10-9-18(3)22(25(19)23)12-11-20(29)15-21(30)16-24(31)28(6)7/h9-10,13,17-18,20-23,25,29-30H,8,11-12,14-16H2,1-7H3/t17-,18-,20+,21+,22-,23-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 463.66 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59069766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).