(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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

C35H58FN5O10 — CID 162405066

IUPAC(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[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/C35H58FN5O10/c1-12-24-35(8)27(41(32(46)51-35)16-14-13-15-38-39-37)21(4)25(42)19(2)18-33(6,47-11)29(22(5)28(44)34(7,36)31(45)49-24)50-30-26(43)23(40(9)10)17-20(3)48-30/h19-24,26-27,29-30,43H,12-18H2,1-11H3/t19-,20-,21+,22+,23+,24-,26-,27-,29-,30?,33+,34+,35-/m1/s1
InChIKeyTUXKKFMQIRGPGW-OPFYGAIMSA-N
MW727.87 g/mol
LogP4.37
Rot. Bonds10

About (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 162405066) has the molecular formula C35H58FN5O10 and a molecular weight of 727.87 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 CID162405066
Molecular FormulaC35H58FN5O10
Molecular Weight727.87 g/mol
Exact Mass727.42
IUPAC Name(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[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/C35H58FN5O10/c1-12-24-35(8)27(41(32(46)51-35)16-14-13-15-38-39-37)21(4)25(42)19(2)18-33(6,47-11)29(22(5)28(44)34(7,36)31(45)49-24)50-30-26(43)23(40(9)10)17-20(3)48-30/h19-24,26-27,29-30,43H,12-18H2,1-11H3/t19-,20-,21+,22+,23+,24-,26-,27-,29-,30?,33+,34+,35-/m1/s1
InChIKeyTUXKKFMQIRGPGW-OPFYGAIMSA-N
XLogP4.37
TPSA189.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 162405066) is (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[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-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 TUXKKFMQIRGPGW-OPFYGAIMSA-N. The full InChI is InChI=1S/C35H58FN5O10/c1-12-24-35(8)27(41(32(46)51-35)16-14-13-15-38-39-37)21(4)25(42)19(2)18-33(6,47-11)29(22(5)28(44)34(7,36)31(45)49-24)50-30-26(43)23(40(9)10)17-20(3)48-30/h19-24,26-27,29-30,43H,12-18H2,1-11H3/t19-,20-,21+,22+,23+,24-,26-,27-,29-,30?,33+,34+,35-/m1/s1.
What are the key properties of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 727.87 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 162405066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).