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

C38H73N3O12 — CID 70914193

IUPAC(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)(CNC)[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@H](N)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C38H73N3O12/c1-14-26-37(10,46)31(43)21(4)28(39)19(2)16-35(8,45)32(53-34-29(42)25(41-12)15-20(3)49-34)22(5)30(23(6)33(44)51-26)52-27-17-36(9,48-13)38(47,18-40-11)24(7)50-27/h19-32,34,40-43,45-47H,14-18,39H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+,31-,32-,34+,35-,36-,37-,38?/m1/s1
InChIKeyRKHFXPJELJAMLX-NDZVYWQTSA-N
MW764.01 g/mol
LogP0.79
Rot. Bonds9

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

(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 70914193) has the molecular formula C38H73N3O12 and a molecular weight of 764.01 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
PubChem CID70914193
Molecular FormulaC38H73N3O12
Molecular Weight764.01 g/mol
Exact Mass763.52
IUPAC Name(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)(CNC)[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@H](N)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C38H73N3O12/c1-14-26-37(10,46)31(43)21(4)28(39)19(2)16-35(8,45)32(53-34-29(42)25(41-12)15-20(3)49-34)22(5)30(23(6)33(44)51-26)52-27-17-36(9,48-13)38(47,18-40-11)24(7)50-27/h19-32,34,40-43,45-47H,14-18,39H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+,31-,32-,34+,35-,36-,37-,38?/m1/s1
InChIKeyRKHFXPJELJAMLX-NDZVYWQTSA-N
XLogP0.79
TPSA223.68 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.01
LogP ≤ 50.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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

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Related Compounds

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-13-[(2R,4R,5S)-5-ethyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 58655474
(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 122631811
4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 163042697
(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 12941615
2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-11-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23547967
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-3-(3,4-dimethoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 170255952
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-(2-hydroxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 166519934
(3S,4R,5R,8R,10S,11R)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59915349
(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23375849
(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(morpholin-4-ylmethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 121441120
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 122405298
(2S,3R,4R,5S,8S,10S,11S,12S,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 172641069

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 70914193) is (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)(CNC)[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@H](N)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The InChIKey is RKHFXPJELJAMLX-NDZVYWQTSA-N. The full InChI is InChI=1S/C38H73N3O12/c1-14-26-37(10,46)31(43)21(4)28(39)19(2)16-35(8,45)32(53-34-29(42)25(41-12)15-20(3)49-34)22(5)30(23(6)33(44)51-26)52-27-17-36(9,48-13)38(47,18-40-11)24(7)50-27/h19-32,34,40-43,45-47H,14-18,39H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+,31-,32-,34+,35-,36-,37-,38?/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 764.01 g/mol, XLogP of 0.79, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 70914193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).