(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one

C37H67N5O10S — CID 11679391

IUPAC(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCCNCCNCc2nccs2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C37H67N5O10S/c1-11-27-37(8,48)32(45)23(4)29(41-49-16-14-38-12-13-39-20-28-40-15-17-53-28)21(2)19-36(7,47)33(24(5)30(43)25(6)34(46)51-27)52-35-31(44)26(42(9)10)18-22(3)50-35/h15,17,21-27,30-33,35,38-39,43-45,47-48H,11-14,16,18-20H2,1-10H3/b41-29+/t21-,22-,23+,24+,25-,26+,27-,30+,31-,32-,33-,35+,36-,37-/m1/s1
InChIKeyIJENKDVPVANVLU-JFKSAFKDSA-N
MW774.03 g/mol
LogP1.50
Rot. Bonds13

About (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one (PubChem CID 11679391) has the molecular formula C37H67N5O10S and a molecular weight of 774.03 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one
PubChem CID11679391
Molecular FormulaC37H67N5O10S
Molecular Weight774.03 g/mol
Exact Mass773.46
IUPAC Name(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCCNCCNCc2nccs2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C37H67N5O10S/c1-11-27-37(8,48)32(45)23(4)29(41-49-16-14-38-12-13-39-20-28-40-15-17-53-28)21(2)19-36(7,47)33(24(5)30(43)25(6)34(46)51-27)52-35-31(44)26(42(9)10)18-22(3)50-35/h15,17,21-27,30-33,35,38-39,43-45,47-48H,11-14,16,18-20H2,1-10H3/b41-29+/t21-,22-,23+,24+,25-,26+,27-,30+,31-,32-,33-,35+,36-,37-/m1/s1
InChIKeyIJENKDVPVANVLU-JFKSAFKDSA-N
XLogP1.50
TPSA207.69 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.03
LogP ≤ 51.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one
CID 91533136
(3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one
CID 91370804
[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] benzoate
CID 23351051
[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] butanoate
CID 23351045
(3R,5S,6R,7R,9R,10E,11S,12R,13S)-10-(2-bromoethoxyimino)-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 177389719
(3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione
CID 10350849
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
(3S,4S,5S,8R,10S,11R,13S)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 117065597
(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 71027698
(3R,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
CID 22610364
(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane
CID 161365657
(4S,5S,6R,7R,10Z,13S,14R)-6-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172973348

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one (CID 11679391) is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCCNCCNCc2nccs2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one?
The InChIKey is IJENKDVPVANVLU-JFKSAFKDSA-N. The full InChI is InChI=1S/C37H67N5O10S/c1-11-27-37(8,48)32(45)23(4)29(41-49-16-14-38-12-13-39-20-28-40-15-17-53-28)21(2)19-36(7,47)33(24(5)30(43)25(6)34(46)51-27)52-35-31(44)26(42(9)10)18-22(3)50-35/h15,17,21-27,30-33,35,38-39,43-45,47-48H,11-14,16,18-20H2,1-10H3/b41-29+/t21-,22-,23+,24+,25-,26+,27-,30+,31-,32-,33-,35+,36-,37-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one has a molecular weight of 774.03 g/mol, XLogP of 1.50, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one is sourced from PubChem (CID 11679391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).