[(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

C38H56O15 — CID 89211551

IUPAC[(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
SMILESCC[C@H]1O[C@@H](OCCOC(=O)Oc2c(C(C)C)cccc2C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@H]1O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C38H56O15/c1-12-28-21(7)30(46-22(8)39)34(48-24(10)41)37(50-28)52-32-29(13-2)51-36(35(49-25(11)42)33(32)47-23(9)40)44-17-18-45-38(43)53-31-26(19(3)4)15-14-16-27(31)20(5)6/h14-16,19-21,28-30,32-37H,12-13,17-18H2,1-11H3/t21-,28-,29-,30+,32?,33+,34-,35-,36-,37-/m1/s1
InChIKeyPDHBURDBIHVFFL-IJQFAPFWSA-N
MW752.85 g/mol
LogP5.48
Rot. Bonds15

About [(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

[(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 (PubChem CID 89211551) has the molecular formula C38H56O15 and a molecular weight of 752.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89211551
Molecular FormulaC38H56O15
Molecular Weight752.85 g/mol
Exact Mass752.36
IUPAC Name[(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
SMILESCC[C@H]1O[C@@H](OCCOC(=O)Oc2c(C(C)C)cccc2C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@H]1O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C38H56O15/c1-12-28-21(7)30(46-22(8)39)34(48-24(10)41)37(50-28)52-32-29(13-2)51-36(35(49-25(11)42)33(32)47-23(9)40)44-17-18-45-38(43)53-31-26(19(3)4)15-14-16-27(31)20(5)6/h14-16,19-21,28-30,32-37H,12-13,17-18H2,1-11H3/t21-,28-,29-,30+,32?,33+,34-,35-,36-,37-/m1/s1
InChIKeyPDHBURDBIHVFFL-IJQFAPFWSA-N
XLogP5.48
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.85
LogP ≤ 55.48
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 [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1O[C@@H](OCCOC(=O)Oc2c(C(C)C)cccc2C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@H]1O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is PDHBURDBIHVFFL-IJQFAPFWSA-N. The full InChI is InChI=1S/C38H56O15/c1-12-28-21(7)30(46-22(8)39)34(48-24(10)41)37(50-28)52-32-29(13-2)51-36(35(49-25(11)42)33(32)47-23(9)40)44-17-18-45-38(43)53-31-26(19(3)4)15-14-16-27(31)20(5)6/h14-16,19-21,28-30,32-37H,12-13,17-18H2,1-11H3/t21-,28-,29-,30+,32?,33+,34-,35-,36-,37-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 752.85 g/mol, XLogP of 5.48, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89211551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).