[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

C36H62O16 — CID 11636299

IUPAC[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C36H62O16/c1-8-9-10-11-12-13-14-15-16-17-18-44-34-27(42)26(41)29(20(3)46-34)51-35-28(43)32(30(21(4)47-35)48-22(5)37)52-36-33(50-24(7)39)31(49-23(6)38)25(40)19(2)45-36/h19-21,25-36,40-43H,8-18H2,1-7H3/t19-,20-,21-,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36-/m0/s1
InChIKeyPNOWIUNLBMXYKN-VVELKMDFSA-N
MW750.88 g/mol
LogP2.17
Rot. Bonds19

About [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 11636299) has the molecular formula C36H62O16 and a molecular weight of 750.88 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID11636299
Molecular FormulaC36H62O16
Molecular Weight750.88 g/mol
Exact Mass750.40
IUPAC Name[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C36H62O16/c1-8-9-10-11-12-13-14-15-16-17-18-44-34-27(42)26(41)29(20(3)46-34)51-35-28(43)32(30(21(4)47-35)48-22(5)37)52-36-33(50-24(7)39)31(49-23(6)38)25(40)19(2)45-36/h19-21,25-36,40-43H,8-18H2,1-7H3/t19-,20-,21-,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36-/m0/s1
InChIKeyPNOWIUNLBMXYKN-VVELKMDFSA-N
XLogP2.17
TPSA215.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.88
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (CID 11636299) is [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is PNOWIUNLBMXYKN-VVELKMDFSA-N. The full InChI is InChI=1S/C36H62O16/c1-8-9-10-11-12-13-14-15-16-17-18-44-34-27(42)26(41)29(20(3)46-34)51-35-28(43)32(30(21(4)47-35)48-22(5)37)52-36-33(50-24(7)39)31(49-23(6)38)25(40)19(2)45-36/h19-21,25-36,40-43H,8-18H2,1-7H3/t19-,20-,21-,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 750.88 g/mol, XLogP of 2.17, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 11636299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).