(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C45H61N5O11S — CID 10920022

IUPAC(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
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@](C)(OCC#CC[C@H]2CC(c3ccc(-c4csnn4)cc3)=NO2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C45H61N5O11S/c1-11-35-45(8)39(46-43(55)60-45)26(4)36(51)24(2)22-44(7,40(27(5)37(52)28(6)41(54)58-35)59-42-38(53)34(50(9)10)20-25(3)57-42)56-19-13-12-14-31-21-32(48-61-31)29-15-17-30(18-16-29)33-23-62-49-47-33/h15-18,23-28,31,34-35,38-40,42,53H,11,14,19-22H2,1-10H3,(H,46,55)/t24-,25-,26+,27+,28-,31+,34+,35-,38-,39-,40-,42+,44-,45-/m1/s1
InChIKeyCHEAYFSGDAMGMY-ZMJQNMMMSA-N
MW880.07 g/mol
LogP4.95
Rot. Bonds9

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 10920022) has the molecular formula C45H61N5O11S and a molecular weight of 880.07 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID10920022
Molecular FormulaC45H61N5O11S
Molecular Weight880.07 g/mol
Exact Mass879.41
IUPAC Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
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@](C)(OCC#CC[C@H]2CC(c3ccc(-c4csnn4)cc3)=NO2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C45H61N5O11S/c1-11-35-45(8)39(46-43(55)60-45)26(4)36(51)24(2)22-44(7,40(27(5)37(52)28(6)41(54)58-35)59-42-38(53)34(50(9)10)20-25(3)57-42)56-19-13-12-14-31-21-32(48-61-31)29-15-17-30(18-16-29)33-23-62-49-47-33/h15-18,23-28,31,34-35,38-40,42,53H,11,14,19-22H2,1-10H3,(H,46,55)/t24-,25-,26+,27+,28-,31+,34+,35-,38-,39-,40-,42+,44-,45-/m1/s1
InChIKeyCHEAYFSGDAMGMY-ZMJQNMMMSA-N
XLogP4.95
TPSA197.30 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.07
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-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,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10930797
4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile
CID 10306150
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-(4-quinolin-3-ylphenyl)but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11814855
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 22770993
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10191107
(1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 22726605
(1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,13-pentamethyl-5-prop-2-ynyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 22770633
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58681063
(1S,2R,5R,7R,8R,9S,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58732290
[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate
CID 11564148
[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-[4-(1-methylpyrazol-3-yl)phenyl]prop-2-enyl]carbamate
CID 22770988

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 10920022) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone 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@](C)(OCC#CC[C@H]2CC(c3ccc(-c4csnn4)cc3)=NO2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.
What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is CHEAYFSGDAMGMY-ZMJQNMMMSA-N. The full InChI is InChI=1S/C45H61N5O11S/c1-11-35-45(8)39(46-43(55)60-45)26(4)36(51)24(2)22-44(7,40(27(5)37(52)28(6)41(54)58-35)59-42-38(53)34(50(9)10)20-25(3)57-42)56-19-13-12-14-31-21-32(48-61-31)29-15-17-30(18-16-29)33-23-62-49-47-33/h15-18,23-28,31,34-35,38-40,42,53H,11,14,19-22H2,1-10H3,(H,46,55)/t24-,25-,26+,27+,28-,31+,34+,35-,38-,39-,40-,42+,44-,45-/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 880.07 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-[4-(thiadiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 10920022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).