(1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione

C43H67N5O10S — CID 11331913

IUPAC(1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)N(C)C[C@H](C)[C@@H](OC/C(=N\OCc3ccc(-c4cccc(N)n4)s3)CO2)[C@]1(C)O
InChIInChI=1S/C43H67N5O10S/c1-12-34-43(8,52)38-24(2)20-48(11)25(3)19-42(7,54-22-29(21-53-38)46-55-23-30-16-17-33(59-30)31-14-13-15-35(44)45-31)39(27(5)36(49)28(6)40(51)57-34)58-41-37(50)32(47(9)10)18-26(4)56-41/h13-17,24-28,32,34,37-39,41,50,52H,12,18-23H2,1-11H3,(H2,44,45)/b46-29+/t24-,25+,26+,27-,28+,32-,34+,37+,38+,39+,41-,42+,43+/m0/s1
InChIKeyFFWBXBJULNMKNK-DGJYOBMRSA-N
MW846.10 g/mol
LogP4.52
Rot. Bonds8

About (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione

(1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione (PubChem CID 11331913) has the molecular formula C43H67N5O10S and a molecular weight of 846.10 g/mol. Its IUPAC name is (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione.

Molecular Properties

Compound Name(1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
PubChem CID11331913
Molecular FormulaC43H67N5O10S
Molecular Weight846.10 g/mol
Exact Mass845.46
IUPAC Name(1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)N(C)C[C@H](C)[C@@H](OC/C(=N\OCc3ccc(-c4cccc(N)n4)s3)CO2)[C@]1(C)O
InChIInChI=1S/C43H67N5O10S/c1-12-34-43(8,52)38-24(2)20-48(11)25(3)19-42(7,54-22-29(21-53-38)46-55-23-30-16-17-33(59-30)31-14-13-15-35(44)45-31)39(27(5)36(49)28(6)40(51)57-34)58-41-37(50)32(47(9)10)18-26(4)56-41/h13-17,24-28,32,34,37-39,41,50,52H,12,18-23H2,1-11H3,(H2,44,45)/b46-29+/t24-,25+,26+,27-,28+,32-,34+,37+,38+,39+,41-,42+,43+/m0/s1
InChIKeyFFWBXBJULNMKNK-DGJYOBMRSA-N
XLogP4.52
TPSA187.73 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.10
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?
The IUPAC name of (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione (CID 11331913) is (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione.
What is the SMILES notation for (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?
The canonical SMILES for (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)N(C)C[C@H](C)[C@@H](OC/C(=N\OCc3ccc(-c4cccc(N)n4)s3)CO2)[C@]1(C)O.
What is the InChIKey of (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?
The InChIKey is FFWBXBJULNMKNK-DGJYOBMRSA-N. The full InChI is InChI=1S/C43H67N5O10S/c1-12-34-43(8,52)38-24(2)20-48(11)25(3)19-42(7,54-22-29(21-53-38)46-55-23-30-16-17-33(59-30)31-14-13-15-35(44)45-31)39(27(5)36(49)28(6)40(51)57-34)58-41-37(50)32(47(9)10)18-26(4)56-41/h13-17,24-28,32,34,37-39,41,50,52H,12,18-23H2,1-11H3,(H2,44,45)/b46-29+/t24-,25+,26+,27-,28+,32-,34+,37+,38+,39+,41-,42+,43+/m0/s1.
What are the key properties of (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?
(1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione has a molecular weight of 846.10 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione is sourced from PubChem (CID 11331913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).