[(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate

C41H70O10 — CID 59078346

IUPAC[(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-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/[C@@]1(O)COC(C)=O
InChIInChI=1S/C41H70O10/c1-16-32-41(45,21-46-31(11)42)19-24(4)34(43)23(3)18-40(14,15)36(51-38-26(6)22(2)17-25(5)47-38)27(7)35(28(8)37(44)49-32)50-33-20-39(12,13)29(9)30(10)48-33/h19,22-23,25-30,32-33,35-36,38,45H,16-18,20-21H2,1-15H3/b24-19+/t22-,23+,25+,26+,27-,28+,29-,30-,32+,33?,35-,36+,38?,41+/m0/s1
InChIKeyJVHGMTQNAFVOIO-JUIYWVFFSA-N
MW723.00 g/mol
LogP7.43
Rot. Bonds7

About [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate

[(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate (PubChem CID 59078346) has the molecular formula C41H70O10 and a molecular weight of 723.00 g/mol. Its IUPAC name is [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate
PubChem CID59078346
Molecular FormulaC41H70O10
Molecular Weight723.00 g/mol
Exact Mass722.50
IUPAC Name[(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-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/[C@@]1(O)COC(C)=O
InChIInChI=1S/C41H70O10/c1-16-32-41(45,21-46-31(11)42)19-24(4)34(43)23(3)18-40(14,15)36(51-38-26(6)22(2)17-25(5)47-38)27(7)35(28(8)37(44)49-32)50-33-20-39(12,13)29(9)30(10)48-33/h19,22-23,25-30,32-33,35-36,38,45H,16-18,20-21H2,1-15H3/b24-19+/t22-,23+,25+,26+,27-,28+,29-,30-,32+,33?,35-,36+,38?,41+/m0/s1
InChIKeyJVHGMTQNAFVOIO-JUIYWVFFSA-N
XLogP7.43
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.00
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate?
The IUPAC name of [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate (CID 59078346) is [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-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/[C@@]1(O)COC(C)=O.
What is the InChIKey of [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate?
The InChIKey is JVHGMTQNAFVOIO-JUIYWVFFSA-N. The full InChI is InChI=1S/C41H70O10/c1-16-32-41(45,21-46-31(11)42)19-24(4)34(43)23(3)18-40(14,15)36(51-38-26(6)22(2)17-25(5)47-38)27(7)35(28(8)37(44)49-32)50-33-20-39(12,13)29(9)30(10)48-33/h19,22-23,25-30,32-33,35-36,38,45H,16-18,20-21H2,1-15H3/b24-19+/t22-,23+,25+,26+,27-,28+,29-,30-,32+,33?,35-,36+,38?,41+/m0/s1.
What are the key properties of [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate?
[(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate has a molecular weight of 723.00 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4E,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-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-1-oxacyclotetradec-4-en-3-yl]methyl acetate is sourced from PubChem (CID 59078346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).