(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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

C45H69FN6O10 — CID 155530166

IUPAC(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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](O[C@@H]2O[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(CCCCn3cc(-c4cccc(N(C)C)c4)nn3)C(=O)O[C@]12C
InChIInChI=1S/C45H69FN6O10/c1-14-34-45(8)37(52(42(57)62-45)21-16-15-20-51-25-32(47-48-51)30-18-17-19-31(23-30)49(9)10)28(4)35(53)26(2)24-43(6,58-13)39(29(5)38(55)44(7,46)41(56)60-34)61-40-36(54)33(50(11)12)22-27(3)59-40/h17-19,23,25-29,33-34,36-37,39-40,54H,14-16,20-22,24H2,1-13H3/t26-,27-,28+,29+,33+,34-,36-,37-,39-,40+,43-,44+,45-/m1/s1
InChIKeyILABRVMTEXIIHH-NUDLXISRSA-N
MW873.08 g/mol
LogP5.09
Rot. Bonds12

About (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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 155530166) has the molecular formula C45H69FN6O10 and a molecular weight of 873.08 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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 CID155530166
Molecular FormulaC45H69FN6O10
Molecular Weight873.08 g/mol
Exact Mass872.51
IUPAC Name(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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](O[C@@H]2O[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(CCCCn3cc(-c4cccc(N(C)C)c4)nn3)C(=O)O[C@]12C
InChIInChI=1S/C45H69FN6O10/c1-14-34-45(8)37(52(42(57)62-45)21-16-15-20-51-25-32(47-48-51)30-18-17-19-31(23-30)49(9)10)28(4)35(53)26(2)24-43(6,58-13)39(29(5)38(55)44(7,46)41(56)60-34)61-40-36(54)33(50(11)12)22-27(3)59-40/h17-19,23,25-29,33-34,36-37,39-40,54H,14-16,20-22,24H2,1-13H3/t26-,27-,28+,29+,33+,34-,36-,37-,39-,40+,43-,44+,45-/m1/s1
InChIKeyILABRVMTEXIIHH-NUDLXISRSA-N
XLogP5.09
TPSA175.09 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.08
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,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 162419554
(1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140703155
(1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003870
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]butyl]-8-[(2S,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 155520724
3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 158286517
(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003890
[(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 159543450
(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
CID 167540246
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 46200463
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-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 121279226
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-(4-pyridin-2-yltriazol-1-yl)but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 165378057
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 165378083

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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 155530166) is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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](O[C@@H]2O[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(CCCCn3cc(-c4cccc(N(C)C)c4)nn3)C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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 ILABRVMTEXIIHH-NUDLXISRSA-N. The full InChI is InChI=1S/C45H69FN6O10/c1-14-34-45(8)37(52(42(57)62-45)21-16-15-20-51-25-32(47-48-51)30-18-17-19-31(23-30)49(9)10)28(4)35(53)26(2)24-43(6,58-13)39(29(5)38(55)44(7,46)41(56)60-34)61-40-36(54)33(50(11)12)22-27(3)59-40/h17-19,23,25-29,33-34,36-37,39-40,54H,14-16,20-22,24H2,1-13H3/t26-,27-,28+,29+,33+,34-,36-,37-,39-,40+,43-,44+,45-/m1/s1.
What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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 873.08 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-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 155530166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).