[(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate

C39H58O15 — CID 89087799

IUPAC[(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](OCCCOC(=O)Oc2c(C(C)C)cccc2C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC1O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C39H58O15/c1-12-29-22(7)31(47-23(8)40)35(49-25(10)42)38(51-29)53-33-30(13-2)52-37(36(50-26(11)43)34(33)48-24(9)41)45-18-15-19-46-39(44)54-32-27(20(3)4)16-14-17-28(32)21(5)6/h14,16-17,20-22,29-31,33-38H,12-13,15,18-19H2,1-11H3/t22-,29-,30-,31+,33?,34+,35-,36-,37-,38?/m1/s1
InChIKeyMERPXKKHTXWZAL-UTISJSSNSA-N
MW766.88 g/mol
LogP5.87
Rot. Bonds16

About [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate

[(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 89087799) has the molecular formula C39H58O15 and a molecular weight of 766.88 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate
PubChem CID89087799
Molecular FormulaC39H58O15
Molecular Weight766.88 g/mol
Exact Mass766.38
IUPAC Name[(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](OCCCOC(=O)Oc2c(C(C)C)cccc2C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC1O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C39H58O15/c1-12-29-22(7)31(47-23(8)40)35(49-25(10)42)38(51-29)53-33-30(13-2)52-37(36(50-26(11)43)34(33)48-24(9)41)45-18-15-19-46-39(44)54-32-27(20(3)4)16-14-17-28(32)21(5)6/h14,16-17,20-22,29-31,33-38H,12-13,15,18-19H2,1-11H3/t22-,29-,30-,31+,33?,34+,35-,36-,37-,38?/m1/s1
InChIKeyMERPXKKHTXWZAL-UTISJSSNSA-N
XLogP5.87
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.88
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[2-[2,6-di(propan-2-yl)phenoxy]carbonyloxyethoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 89211551
[(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 89211544
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102501496
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 88878992
[(2S,4S,5R)-2-[(3S,4R,6R)-4-butoxy-5,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-ethyl-4-methyloxolan-3-yl] acetate
CID 167680469
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate
CID 67967704
[(3S,4S,6S)-5-acetyloxy-6-[(2S,4S,5S)-3-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-phenylmethoxyoxan-3-yl]oxy-3-methyloxan-4-yl]oxy-6-(acetyloxymethyl)-5-methyloxan-4-yl]oxy-4-[(2S,4S,5R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 58283939
4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
CID 91867562
4-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
CID 70899360

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate (CID 89087799) is [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate is CC[C@H]1O[C@@H](OCCCOC(=O)Oc2c(C(C)C)cccc2C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC1O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate?
The InChIKey is MERPXKKHTXWZAL-UTISJSSNSA-N. The full InChI is InChI=1S/C39H58O15/c1-12-29-22(7)31(47-23(8)40)35(49-25(10)42)38(51-29)53-33-30(13-2)52-37(36(50-26(11)43)34(33)48-24(9)41)45-18-15-19-46-39(44)54-32-27(20(3)4)16-14-17-28(32)21(5)6/h14,16-17,20-22,29-31,33-38H,12-13,15,18-19H2,1-11H3/t22-,29-,30-,31+,33?,34+,35-,36-,37-,38?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate?
[(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 766.88 g/mol, XLogP of 5.87, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 89087799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).