N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide

C21H37NO9 — CID 177089574

IUPACN-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide
SMILESCCC/C=C\CCN(C(=O)C(C)C)C1OCC(OC2OCC(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C21H37NO9/c1-4-5-6-7-8-9-22(19(28)12(2)3)20-17(26)16(25)14(11-29-20)31-21-18(27)15(24)13(23)10-30-21/h6-7,12-18,20-21,23-27H,4-5,8-11H2,1-3H3/b7-6-
InChIKeyKCMHDLMMRFSBTB-SREVYHEPSA-N
MW447.53 g/mol
LogP-0.88
Rot. Bonds9

About N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide

N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide (PubChem CID 177089574) has the molecular formula C21H37NO9 and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide
PubChem CID177089574
Molecular FormulaC21H37NO9
Molecular Weight447.53 g/mol
Exact Mass447.25
IUPAC NameN-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide
SMILESCCC/C=C\CCN(C(=O)C(C)C)C1OCC(OC2OCC(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C21H37NO9/c1-4-5-6-7-8-9-22(19(28)12(2)3)20-17(26)16(25)14(11-29-20)31-21-18(27)15(24)13(23)10-30-21/h6-7,12-18,20-21,23-27H,4-5,8-11H2,1-3H3/b7-6-
InChIKeyKCMHDLMMRFSBTB-SREVYHEPSA-N
XLogP-0.88
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide
CID 177089602
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 156619104
(2S,4S,5R)-2-[(3R,4R,6S)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-4,5-dihydroxy-6-[(3R,4R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 177095235
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 5289597
(2R,3R,4S,5R)-2-[(3R,4S,5S,6R)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 125121442
(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 101384388
(2R,3S,4S,5R)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 156619040
(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-4-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 171933352
(2R,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 91859051
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-5-hydroxy-4-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 171125263
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-sulfanyloxan-3-yl]oxyoxane-3,4,5-triol
CID 10929340
(2R,3S,4R,5S)-3-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyoxane-2,4,5-triol
CID 156616764

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide?
The IUPAC name of N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide (CID 177089574) is N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide.
What is the SMILES notation for N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide?
The canonical SMILES for N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide is CCC/C=C\CCN(C(=O)C(C)C)C1OCC(OC2OCC(O)C(O)C2O)C(O)C1O.
What is the InChIKey of N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide?
The InChIKey is KCMHDLMMRFSBTB-SREVYHEPSA-N. The full InChI is InChI=1S/C21H37NO9/c1-4-5-6-7-8-9-22(19(28)12(2)3)20-17(26)16(25)14(11-29-20)31-21-18(27)15(24)13(23)10-30-21/h6-7,12-18,20-21,23-27H,4-5,8-11H2,1-3H3/b7-6-.
What are the key properties of N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide?
N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide has a molecular weight of 447.53 g/mol, XLogP of -0.88, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide is sourced from PubChem (CID 177089574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).