(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol

C27H45NO7 — CID 162098503

IUPAC(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OC)c3C[C@H]2C[C@H]1O.O=C=O.OCCNCCO
InChIInChI=1S/C22H34O3.C4H11NO2.CO2/c1-3-4-5-8-17(23)10-11-18-19-12-15-7-6-9-22(25-2)20(15)13-16(19)14-21(18)24;6-3-1-5-2-4-7;2-1-3/h6-7,9,16-19,21,23-24H,3-5,8,10-14H2,1-2H3;5-7H,1-4H2;/t16-,17-,18+,19-,21+;;/m0../s1
InChIKeyZEOKKSCGFVKATQ-DSGPYVBMSA-N
MW495.66 g/mol
LogP2.11
Rot. Bonds12

About (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol

(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol (PubChem CID 162098503) has the molecular formula C27H45NO7 and a molecular weight of 495.66 g/mol. Its IUPAC name is (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol
PubChem CID162098503
Molecular FormulaC27H45NO7
Molecular Weight495.66 g/mol
Exact Mass495.32
IUPAC Name(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OC)c3C[C@H]2C[C@H]1O.O=C=O.OCCNCCO
InChIInChI=1S/C22H34O3.C4H11NO2.CO2/c1-3-4-5-8-17(23)10-11-18-19-12-15-7-6-9-22(25-2)20(15)13-16(19)14-21(18)24;6-3-1-5-2-4-7;2-1-3/h6-7,9,16-19,21,23-24H,3-5,8,10-14H2,1-2H3;5-7H,1-4H2;/t16-,17-,18+,19-,21+;;/m0../s1
InChIKeyZEOKKSCGFVKATQ-DSGPYVBMSA-N
XLogP2.11
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol 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
(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
(1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
CID 121369233
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,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
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
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-[[(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
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]acetic acid;2-amino-2-methylbutan-1-ol
CID 144715512
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
[(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol (CID 162098503) is (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OC)c3C[C@H]2C[C@H]1O.O=C=O.OCCNCCO.
What is the InChIKey of (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol?
The InChIKey is ZEOKKSCGFVKATQ-DSGPYVBMSA-N. The full InChI is InChI=1S/C22H34O3.C4H11NO2.CO2/c1-3-4-5-8-17(23)10-11-18-19-12-15-7-6-9-22(25-2)20(15)13-16(19)14-21(18)24;6-3-1-5-2-4-7;2-1-3/h6-7,9,16-19,21,23-24H,3-5,8,10-14H2,1-2H3;5-7H,1-4H2;/t16-,17-,18+,19-,21+;;/m0../s1.
What are the key properties of (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol?
(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol has a molecular weight of 495.66 g/mol, XLogP of 2.11, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 162098503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).