(3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one

C45H78N2O13 — CID 52944270

IUPAC(3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[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](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccncc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C45H78N2O13/c1-15-33-45(12,53)38(49)27(6)36(55-23-31-16-18-46-19-17-31)25(4)21-43(10,52)40(60-42-35(48)32(20-26(5)56-42)47(13)24(2)3)28(7)37(29(8)41(51)58-33)59-34-22-44(11,54-14)39(50)30(9)57-34/h16-19,24-30,32-40,42,48-50,52-53H,15,20-23H2,1-14H3/t25-,26-,27+,28+,29-,30+,32+,33-,34+,35-,36+,37+,38-,39+,40-,42+,43-,44-,45-/m1/s1
InChIKeyQDDYJPTWTMCXMJ-VRZGZHQDSA-N
MW855.12 g/mol
LogP3.98
Rot. Bonds11

About (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one (PubChem CID 52944270) has the molecular formula C45H78N2O13 and a molecular weight of 855.12 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one
PubChem CID52944270
Molecular FormulaC45H78N2O13
Molecular Weight855.12 g/mol
Exact Mass854.55
IUPAC Name(3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[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](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccncc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C45H78N2O13/c1-15-33-45(12,53)38(49)27(6)36(55-23-31-16-18-46-19-17-31)25(4)21-43(10,52)40(60-42-35(48)32(20-26(5)56-42)47(13)24(2)3)28(7)37(29(8)41(51)58-33)59-34-22-44(11,54-14)39(50)30(9)57-34/h16-19,24-30,32-40,42,48-50,52-53H,15,20-23H2,1-14H3/t25-,26-,27+,28+,29-,30+,32+,33-,34+,35-,36+,37+,38-,39+,40-,42+,43-,44-,45-/m1/s1
InChIKeyQDDYJPTWTMCXMJ-VRZGZHQDSA-N
XLogP3.98
TPSA198.96 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.12
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one (CID 52944270) is (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[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](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccncc2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one?
The InChIKey is QDDYJPTWTMCXMJ-VRZGZHQDSA-N. The full InChI is InChI=1S/C45H78N2O13/c1-15-33-45(12,53)38(49)27(6)36(55-23-31-16-18-46-19-17-31)25(4)21-43(10,52)40(60-42-35(48)32(20-26(5)56-42)47(13)24(2)3)28(7)37(29(8)41(51)58-33)59-34-22-44(11,54-14)39(50)30(9)57-34/h16-19,24-30,32-40,42,48-50,52-53H,15,20-23H2,1-14H3/t25-,26-,27+,28+,29-,30+,32+,33-,34+,35-,36+,37+,38-,39+,40-,42+,43-,44-,45-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one has a molecular weight of 855.12 g/mol, XLogP of 3.98, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,10S,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(pyridin-4-ylmethoxy)-oxacyclotetradecan-2-one is sourced from PubChem (CID 52944270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).