[(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate

C41H72O11 — CID 59078347

IUPAC[(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)C(C)[C@@H](O)[C@@]1(O)COC(C)=O
InChIInChI=1S/C41H72O11/c1-16-31-41(46,20-47-30(11)42)35(44)25(6)33(43)22(3)18-40(14,15)36(52-38-24(5)21(2)17-23(4)48-38)26(7)34(27(8)37(45)50-31)51-32-19-39(12,13)28(9)29(10)49-32/h21-29,31-32,34-36,38,44,46H,16-20H2,1-15H3/t21-,22+,23+,24+,25?,26-,27+,28-,29-,31+,32?,34-,35+,36+,38?,41+/m0/s1
InChIKeyPQICIGRNYSCLPY-MOPPUDQTSA-N
MW741.02 g/mol
LogP6.48
Rot. Bonds7

About [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate

[(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate (PubChem CID 59078347) has the molecular formula C41H72O11 and a molecular weight of 741.02 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate
PubChem CID59078347
Molecular FormulaC41H72O11
Molecular Weight741.02 g/mol
Exact Mass740.51
IUPAC Name[(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)C(C)[C@@H](O)[C@@]1(O)COC(C)=O
InChIInChI=1S/C41H72O11/c1-16-31-41(46,20-47-30(11)42)35(44)25(6)33(43)22(3)18-40(14,15)36(52-38-24(5)21(2)17-23(4)48-38)26(7)34(27(8)37(45)50-31)51-32-19-39(12,13)28(9)29(10)49-32/h21-29,31-32,34-36,38,44,46H,16-20H2,1-15H3/t21-,22+,23+,24+,25?,26-,27+,28-,29-,31+,32?,34-,35+,36+,38?,41+/m0/s1
InChIKeyPQICIGRNYSCLPY-MOPPUDQTSA-N
XLogP6.48
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.02
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate with MolForge

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Related Compounds

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[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
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[12-(5-Acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
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[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tetradecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tetradecylhexadecanoate
CID 10996846
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-dodecyltetradecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-dodecyltetradecanoate
CID 46194005
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate (CID 59078347) is [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)C(C)[C@@H](O)[C@@]1(O)COC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate?
The InChIKey is PQICIGRNYSCLPY-MOPPUDQTSA-N. The full InChI is InChI=1S/C41H72O11/c1-16-31-41(46,20-47-30(11)42)35(44)25(6)33(43)22(3)18-40(14,15)36(52-38-24(5)21(2)17-23(4)48-38)26(7)34(27(8)37(45)50-31)51-32-19-39(12,13)28(9)29(10)49-32/h21-29,31-32,34-36,38,44,46H,16-20H2,1-15H3/t21-,22+,23+,24+,25?,26-,27+,28-,29-,31+,32?,34-,35+,36+,38?,41+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate?
[(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate has a molecular weight of 741.02 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate is sourced from PubChem (CID 59078347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).