(2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol

C36H69NO11 — CID 154699974

IUPAC(2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol
SMILESCC[C@H]1OC[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C[C@@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C36H69NO11/c1-13-26-36(10,42)30(39)20(3)14-19(2)16-34(8,41)32(48-33-28(38)25(37-11)15-22(5)45-33)23(6)29(21(4)18-44-26)47-27-17-35(9,43-12)31(40)24(7)46-27/h19-33,37-42H,13-18H2,1-12H3/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36+/m0/s1
InChIKeySXRMKZCUOASAPB-BEUWEJSBSA-N
MW691.94 g/mol
LogP2.74
Rot. Bonds7

About (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol

(2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol (PubChem CID 154699974) has the molecular formula C36H69NO11 and a molecular weight of 691.94 g/mol. Its IUPAC name is (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol
PubChem CID154699974
Molecular FormulaC36H69NO11
Molecular Weight691.94 g/mol
Exact Mass691.49
IUPAC Name(2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol
SMILESCC[C@H]1OC[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C[C@@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C36H69NO11/c1-13-26-36(10,42)30(39)20(3)14-19(2)16-34(8,41)32(48-33-28(38)25(37-11)15-22(5)45-33)23(6)29(21(4)18-44-26)47-27-17-35(9,43-12)31(40)24(7)46-27/h19-33,37-42H,13-18H2,1-12H3/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36+/m0/s1
InChIKeySXRMKZCUOASAPB-BEUWEJSBSA-N
XLogP2.74
TPSA168.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.94
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol?
The IUPAC name of (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol (CID 154699974) is (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol.
What is the SMILES notation for (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol?
The canonical SMILES for (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol is CC[C@H]1OC[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C[C@@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol?
The InChIKey is SXRMKZCUOASAPB-BEUWEJSBSA-N. The full InChI is InChI=1S/C36H69NO11/c1-13-26-36(10,42)30(39)20(3)14-19(2)16-34(8,41)32(48-33-28(38)25(37-11)15-22(5)45-33)23(6)29(21(4)18-44-26)47-27-17-35(9,43-12)31(40)24(7)46-27/h19-33,37-42H,13-18H2,1-12H3/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36+/m0/s1.
What are the key properties of (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol?
(2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol has a molecular weight of 691.94 g/mol, XLogP of 2.74, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol is sourced from PubChem (CID 154699974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).