4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C31H57NO14 — CID 59197647

IUPAC4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCCCC/C=C/[C@@H](O)[C@@H](N)COC1CC(CO)C(OC2CC(CO)C(OC3CC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
InChIInChI=1S/C31H57NO14/c1-2-3-4-5-6-7-19(36)18(32)14-44-20-9-16(12-34)30(28(42)24(20)38)46-22-10-17(13-35)31(29(43)26(22)40)45-21-8-15(11-33)23(37)27(41)25(21)39/h6-7,15-31,33-43H,2-5,8-14,32H2,1H3/b7-6+/t15?,16?,17?,18-,19+,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyLTIRAUJJTBMGBH-WHBCSMIASA-N
MW667.79 g/mol
LogP-3.73
Rot. Bonds16

About 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol

4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 59197647) has the molecular formula C31H57NO14 and a molecular weight of 667.79 g/mol. Its IUPAC name is 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID59197647
Molecular FormulaC31H57NO14
Molecular Weight667.79 g/mol
Exact Mass667.38
IUPAC Name4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCCCC/C=C/[C@@H](O)[C@@H](N)COC1CC(CO)C(OC2CC(CO)C(OC3CC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
InChIInChI=1S/C31H57NO14/c1-2-3-4-5-6-7-19(36)18(32)14-44-20-9-16(12-34)30(28(42)24(20)38)46-22-10-17(13-35)31(29(43)26(22)40)45-21-8-15(11-33)23(37)27(41)25(21)39/h6-7,15-31,33-43H,2-5,8-14,32H2,1H3/b7-6+/t15?,16?,17?,18-,19+,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyLTIRAUJJTBMGBH-WHBCSMIASA-N
XLogP-3.73
TPSA276.24 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 5-3.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol with MolForge

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Related Compounds

4-[(2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 59119159
4-[4-[4-[(2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 91438309
(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 162495776
(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 163477548
trans-(1R,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 173987634

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 59197647) is 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol is CCCCC/C=C/[C@@H](O)[C@@H](N)COC1CC(CO)C(OC2CC(CO)C(OC3CC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O.
What is the InChIKey of 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is LTIRAUJJTBMGBH-WHBCSMIASA-N. The full InChI is InChI=1S/C31H57NO14/c1-2-3-4-5-6-7-19(36)18(32)14-44-20-9-16(12-34)30(28(42)24(20)38)46-22-10-17(13-35)31(29(43)26(22)40)45-21-8-15(11-33)23(37)27(41)25(21)39/h6-7,15-31,33-43H,2-5,8-14,32H2,1H3/b7-6+/t15?,16?,17?,18-,19+,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 667.79 g/mol, XLogP of -3.73, 16 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 59197647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).