(3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one

C45H80N4O13S — CID 89201858

IUPAC(3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-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)CC[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCCN(C)CCN(C)Cc2nccs2)[C@H](C)[C@H](O)[C@]1(C)O
InChIInChI=1S/C45H80N4O13S/c1-14-33-45(10,55)38(51)28(4)36(47-57-21-20-48(11)18-19-49(12)25-34-46-17-22-63-34)26(2)23-43(8,54)40(62-42-32(50)16-15-27(3)58-42)29(5)37(30(6)41(53)60-33)61-35-24-44(9,56-13)39(52)31(7)59-35/h17,22,26-33,35,37-40,42,50-52,54-55H,14-16,18-21,23-25H2,1-13H3/b47-36+/t26-,27-,28+,29+,30-,31+,32+,33-,35+,37+,38+,39-,40+,42+,43-,44-,45-/m1/s1
InChIKeyLZIULRGKNFYDPC-BVUMTCFJSA-N
MW917.22 g/mol
LogP3.57
Rot. Bonds15

About (3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one

(3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one (PubChem CID 89201858) has the molecular formula C45H80N4O13S and a molecular weight of 917.22 g/mol. Its IUPAC name is (3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one
PubChem CID89201858
Molecular FormulaC45H80N4O13S
Molecular Weight917.22 g/mol
Exact Mass916.54
IUPAC Name(3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-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)CC[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCCN(C)CCN(C)Cc2nccs2)[C@H](C)[C@H](O)[C@]1(C)O
InChIInChI=1S/C45H80N4O13S/c1-14-33-45(10,55)38(51)28(4)36(47-57-21-20-48(11)18-19-49(12)25-34-46-17-22-63-34)26(2)23-43(8,54)40(62-42-32(50)16-15-27(3)58-42)29(5)37(30(6)41(53)60-33)61-35-24-44(9,56-13)39(52)31(7)59-35/h17,22,26-33,35,37-40,42,50-52,54-55H,14-16,18-21,23-25H2,1-13H3/b47-36+/t26-,27-,28+,29+,30-,31+,32+,33-,35+,37+,38+,39-,40+,42+,43-,44-,45-/m1/s1
InChIKeyLZIULRGKNFYDPC-BVUMTCFJSA-N
XLogP3.57
TPSA214.56 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.22
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one (CID 89201858) is (3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-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)CC[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCCN(C)CCN(C)Cc2nccs2)[C@H](C)[C@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one?
The InChIKey is LZIULRGKNFYDPC-BVUMTCFJSA-N. The full InChI is InChI=1S/C45H80N4O13S/c1-14-33-45(10,55)38(51)28(4)36(47-57-21-20-48(11)18-19-49(12)25-34-46-17-22-63-34)26(2)23-43(8,54)40(62-42-32(50)16-15-27(3)58-42)29(5)37(30(6)41(53)60-33)61-35-24-44(9,56-13)39(52)31(7)59-35/h17,22,26-33,35,37-40,42,50-52,54-55H,14-16,18-21,23-25H2,1-13H3/b47-36+/t26-,27-,28+,29+,30-,31+,32+,33-,35+,37+,38+,39-,40+,42+,43-,44-,45-/m1/s1.
What are the key properties of (3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one?
(3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one has a molecular weight of 917.22 g/mol, XLogP of 3.57, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[methyl-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]ethyl]amino]ethoxyimino]-oxacyclotetradecan-2-one is sourced from PubChem (CID 89201858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).