methyl 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]-1-hydroxyethyl]-methylamino]acetate

C27H43NO6 — CID 146419073

IUPACmethyl 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]-1-hydroxyethyl]-methylamino]acetate
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(O)N(C)CC(=O)OC)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C27H43NO6/c1-4-5-6-9-20(29)11-12-21-22-13-18-8-7-10-25(23(18)14-19(22)15-24(21)30)34-17-26(31)28(2)16-27(32)33-3/h7-8,10,19-22,24,26,29-31H,4-6,9,11-17H2,1-3H3/t19-,20-,21+,22-,24+,26?/m0/s1
InChIKeyYEDZLDIKLPQGRN-RXYUJSHFSA-N
MW477.64 g/mol
LogP2.92
Rot. Bonds13

About methyl 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]-1-hydroxyethyl]-methylamino]acetate

methyl 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]-1-hydroxyethyl]-methylamino]acetate (PubChem CID 146419073) has the molecular formula C27H43NO6 and a molecular weight of 477.64 g/mol. Its IUPAC name is methyl 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]-1-hydroxyethyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 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]-1-hydroxyethyl]-methylamino]acetate
PubChem CID146419073
Molecular FormulaC27H43NO6
Molecular Weight477.64 g/mol
Exact Mass477.31
IUPAC Namemethyl 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]-1-hydroxyethyl]-methylamino]acetate
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(O)N(C)CC(=O)OC)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C27H43NO6/c1-4-5-6-9-20(29)11-12-21-22-13-18-8-7-10-25(23(18)14-19(22)15-24(21)30)34-17-26(31)28(2)16-27(32)33-3/h7-8,10,19-22,24,26,29-31H,4-6,9,11-17H2,1-3H3/t19-,20-,21+,22-,24+,26?/m0/s1
InChIKeyYEDZLDIKLPQGRN-RXYUJSHFSA-N
XLogP2.92
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 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]-1-hydroxyethyl]-methylamino]acetate with MolForge

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Related Compounds

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-(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
methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 59773112
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
[(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-[[(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
(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium
CID 162451509
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
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)-8,8,8-trideuterio-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2,2-dideuterioacetic acid
CID 44594429
[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
[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate
CID 85469146

Frequently Asked Questions

What is the IUPAC name of methyl 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]-1-hydroxyethyl]-methylamino]acetate?
The IUPAC name of methyl 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]-1-hydroxyethyl]-methylamino]acetate (CID 146419073) is methyl 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]-1-hydroxyethyl]-methylamino]acetate.
What is the SMILES notation for methyl 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]-1-hydroxyethyl]-methylamino]acetate?
The canonical SMILES for methyl 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]-1-hydroxyethyl]-methylamino]acetate is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(O)N(C)CC(=O)OC)c3C[C@H]2C[C@H]1O.
What is the InChIKey of methyl 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]-1-hydroxyethyl]-methylamino]acetate?
The InChIKey is YEDZLDIKLPQGRN-RXYUJSHFSA-N. The full InChI is InChI=1S/C27H43NO6/c1-4-5-6-9-20(29)11-12-21-22-13-18-8-7-10-25(23(18)14-19(22)15-24(21)30)34-17-26(31)28(2)16-27(32)33-3/h7-8,10,19-22,24,26,29-31H,4-6,9,11-17H2,1-3H3/t19-,20-,21+,22-,24+,26?/m0/s1.
What are the key properties of methyl 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]-1-hydroxyethyl]-methylamino]acetate?
methyl 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]-1-hydroxyethyl]-methylamino]acetate has a molecular weight of 477.64 g/mol, XLogP of 2.92, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]-1-hydroxyethyl]-methylamino]acetate is sourced from PubChem (CID 146419073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).