[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate

C38H60O13 — CID 52951500

IUPAC[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](O[C@H]2[C@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+/t26-,30+,31+,32-,33-,34+,35+,36+,37+,38-/m0/s1
InChIKeyPGXNHZIZPQGRHQ-QPBQINIHSA-N
MW724.88 g/mol
LogP4.51
Rot. Bonds18

About [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 52951500) has the molecular formula C38H60O13 and a molecular weight of 724.88 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate
PubChem CID52951500
Molecular FormulaC38H60O13
Molecular Weight724.88 g/mol
Exact Mass724.40
IUPAC Name[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](O[C@H]2[C@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+/t26-,30+,31+,32-,33-,34+,35+,36+,37+,38-/m0/s1
InChIKeyPGXNHZIZPQGRHQ-QPBQINIHSA-N
XLogP4.51
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.88
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate (CID 52951500) is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](O[C@H]2[C@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
The InChIKey is PGXNHZIZPQGRHQ-QPBQINIHSA-N. The full InChI is InChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+/t26-,30+,31+,32-,33-,34+,35+,36+,37+,38-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 724.88 g/mol, XLogP of 4.51, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 52951500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).