2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide

C27H41NO4 — CID 76683418

IUPAC2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCC4CC4)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C27H41NO4/c1-2-3-4-7-21(29)11-12-22-23-13-19-6-5-8-26(24(19)14-20(23)15-25(22)30)32-17-27(31)28-16-18-9-10-18/h5-6,8,18,20-23,25,29-30H,2-4,7,9-17H2,1H3,(H,28,31)/t20-,21-,22+,23-,25+/m0/s1
InChIKeyQYNBBJDUHYIZPS-LYVDORBWSA-N
MW443.63 g/mol
LogP4.02
Rot. Bonds12

About 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide (PubChem CID 76683418) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide
PubChem CID76683418
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCC4CC4)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C27H41NO4/c1-2-3-4-7-21(29)11-12-22-23-13-19-6-5-8-26(24(19)14-20(23)15-25(22)30)32-17-27(31)28-16-18-9-10-18/h5-6,8,18,20-23,25,29-30H,2-4,7,9-17H2,1H3,(H,28,31)/t20-,21-,22+,23-,25+/m0/s1
InChIKeyQYNBBJDUHYIZPS-LYVDORBWSA-N
XLogP4.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide with MolForge

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Related Compounds

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 118147615
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide
CID 166119050
2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide
CID 118098337
2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide
CID 166119040
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate
CID 134571826
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide
CID 134571827
[(2S)-3-methylbutan-2-yl] 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 118147650
2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetic acid;benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate;methane
CID 162109591
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]propanoate
CID 134383838
[2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 129035992
[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 123594004

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide (CID 76683418) is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCC4CC4)c3C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide?
The InChIKey is QYNBBJDUHYIZPS-LYVDORBWSA-N. The full InChI is InChI=1S/C27H41NO4/c1-2-3-4-7-21(29)11-12-22-23-13-19-6-5-8-26(24(19)14-20(23)15-25(22)30)32-17-27(31)28-16-18-9-10-18/h5-6,8,18,20-23,25,29-30H,2-4,7,9-17H2,1H3,(H,28,31)/t20-,21-,22+,23-,25+/m0/s1.
What are the key properties of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide?
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide has a molecular weight of 443.63 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 76683418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).