[(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C32H60O14 — CID 139585839

IUPAC[(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1
InChIKeyYUBYYXLETACKQP-WQLQQKPPSA-N
MW668.82 g/mol
LogP0.52
Rot. Bonds23

About [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 139585839) has the molecular formula C32H60O14 and a molecular weight of 668.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID139585839
Molecular FormulaC32H60O14
Molecular Weight668.82 g/mol
Exact Mass668.40
IUPAC Name[(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1
InChIKeyYUBYYXLETACKQP-WQLQQKPPSA-N
XLogP0.52
TPSA214.06 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 50.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 139585839) is [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is YUBYYXLETACKQP-WQLQQKPPSA-N. The full InChI is InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 668.82 g/mol, XLogP of 0.52, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139585839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).