methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

C22H41NO12 — CID 70131851

IUPACmethyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N
InChIInChI=1S/C22H41NO12/c1-31-14(26)8-6-4-2-3-5-7-9-32-22-20(19(30)17(28)13(11-25)34-22)35-21-15(23)18(29)16(27)12(10-24)33-21/h12-13,15-22,24-25,27-30H,2-11,23H2,1H3/t12-,13-,15+,16-,17-,18-,19+,20-,21+,22+/m1/s1
InChIKeyPTFKMXUKBLTYBZ-RYYPJFIWSA-N
MW511.57 g/mol
LogP-2.50
Rot. Bonds14

About methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 70131851) has the molecular formula C22H41NO12 and a molecular weight of 511.57 g/mol. Its IUPAC name is methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

Compound Namemethyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
PubChem CID70131851
Molecular FormulaC22H41NO12
Molecular Weight511.57 g/mol
Exact Mass511.26
IUPAC Namemethyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N
InChIInChI=1S/C22H41NO12/c1-31-14(26)8-6-4-2-3-5-7-9-32-22-20(19(30)17(28)13(11-25)34-22)35-21-15(23)18(29)16(27)12(10-24)33-21/h12-13,15-22,24-25,27-30H,2-11,23H2,1H3/t12-,13-,15+,16-,17-,18-,19+,20-,21+,22+/m1/s1
InChIKeyPTFKMXUKBLTYBZ-RYYPJFIWSA-N
XLogP-2.50
TPSA210.62 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 5-2.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate with MolForge

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Related Compounds

methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 70132238
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131310
methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate
CID 10819890
methyl 9-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxynonanoate
CID 10909228
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate
CID 67858555
[(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate
CID 59435884
methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70186866
9-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
CID 154047010
6-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanehydrazide
CID 10841724
methyl 6-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyhexanoate
CID 100922016
methyl 9-[(2S,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70187491

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
The IUPAC name of methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (CID 70131851) is methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.
What is the SMILES notation for methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
The canonical SMILES for methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N.
What is the InChIKey of methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
The InChIKey is PTFKMXUKBLTYBZ-RYYPJFIWSA-N. The full InChI is InChI=1S/C22H41NO12/c1-31-14(26)8-6-4-2-3-5-7-9-32-22-20(19(30)17(28)13(11-25)34-22)35-21-15(23)18(29)16(27)12(10-24)33-21/h12-13,15-22,24-25,27-30H,2-11,23H2,1H3/t12-,13-,15+,16-,17-,18-,19+,20-,21+,22+/m1/s1.
What are the key properties of methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 511.57 g/mol, XLogP of -2.50, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 70131851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).