(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C36H60FN5O9 — CID 58385830

IUPAC(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
InChIInChI=1S/C36H60FN5O9/c1-13-26-36(9)28(42(33(46)51-36)17-15-14-16-39-40-38)23(5)27(43)20(2)19-34(7,47-12)30(24(6)29(44)35(8,37)32(45)49-26)50-31-22(4)25(41(10)11)18-21(3)48-31/h20-26,28,30-31H,13-19H2,1-12H3/t20-,21?,22?,23+,24+,25?,26-,28-,30-,31?,34+,35+,36-/m1/s1
InChIKeyRXMUDRRECJSEQH-AZPIYMOXSA-N
MW725.90 g/mol
LogP5.65
Rot. Bonds10

About (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 58385830) has the molecular formula C36H60FN5O9 and a molecular weight of 725.90 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID58385830
Molecular FormulaC36H60FN5O9
Molecular Weight725.90 g/mol
Exact Mass725.44
IUPAC Name(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
InChIInChI=1S/C36H60FN5O9/c1-13-26-36(9)28(42(33(46)51-36)17-15-14-16-39-40-38)23(5)27(43)20(2)19-34(7,47-12)30(24(6)29(44)35(8,37)32(45)49-26)50-31-22(4)25(41(10)11)18-21(3)48-31/h20-26,28,30-31H,13-19H2,1-12H3/t20-,21?,22?,23+,24+,25?,26-,28-,30-,31?,34+,35+,36-/m1/s1
InChIKeyRXMUDRRECJSEQH-AZPIYMOXSA-N
XLogP5.65
TPSA169.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 58385830) is (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is RXMUDRRECJSEQH-AZPIYMOXSA-N. The full InChI is InChI=1S/C36H60FN5O9/c1-13-26-36(9)28(42(33(46)51-36)17-15-14-16-39-40-38)23(5)27(43)20(2)19-34(7,47-12)30(24(6)29(44)35(8,37)32(45)49-26)50-31-22(4)25(41(10)11)18-21(3)48-31/h20-26,28,30-31H,13-19H2,1-12H3/t20-,21?,22?,23+,24+,25?,26-,28-,30-,31?,34+,35+,36-/m1/s1.
What are the key properties of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 725.90 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 58385830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).