(2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C47H69N9O10S — CID 140718863

IUPAC(2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
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)CCc3cn(CCCOc4ccc(-c5nnc(N)s5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)C3[C@H]2C
InChIInChI=1S/C47H69N9O10S/c1-11-35-47(8)39-28(4)36(49-18-21-56(39)45(60)66-47)26(2)24-46(7,61-10)40(29(5)37(57)30(6)42(59)64-35)65-43-38(58)34(23-27(3)63-43)54(9)20-17-32-25-55(53-50-32)19-12-22-62-33-15-13-31(14-16-33)41-51-52-44(48)67-41/h13-16,25-30,34-35,38-40,43,58H,11-12,17-24H2,1-10H3,(H2,48,52)/t26-,27-,28+,29-,30-,34+,35-,38-,39?,40-,43+,46-,47-/m1/s1
InChIKeyPXXXGNTXTDFSQG-RQNPCTBDSA-N
MW952.19 g/mol
LogP4.85
Rot. Bonds14

About (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 140718863) has the molecular formula C47H69N9O10S and a molecular weight of 952.19 g/mol. Its IUPAC name is (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

Compound Name(2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
PubChem CID140718863
Molecular FormulaC47H69N9O10S
Molecular Weight952.19 g/mol
Exact Mass951.49
IUPAC Name(2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
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)CCc3cn(CCCOc4ccc(-c5nnc(N)s5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)C3[C@H]2C
InChIInChI=1S/C47H69N9O10S/c1-11-35-47(8)39-28(4)36(49-18-21-56(39)45(60)66-47)26(2)24-46(7,61-10)40(29(5)37(57)30(6)42(59)64-35)65-43-38(58)34(23-27(3)63-43)54(9)20-17-32-25-55(53-50-32)19-12-22-62-33-15-13-31(14-16-33)41-51-52-44(48)67-41/h13-16,25-30,34-35,38-40,43,58H,11-12,17-24H2,1-10H3,(H2,48,52)/t26-,27-,28+,29-,30-,34+,35-,38-,39?,40-,43+,46-,47-/m1/s1
InChIKeyPXXXGNTXTDFSQG-RQNPCTBDSA-N
XLogP4.85
TPSA228.17 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.19
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione with MolForge

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Related Compounds

(2R,4S,5S,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,12,19-pentamethyl-8-prop-2-enyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 135853113
(2R,4R,5S,6R,8R,11R,12S,19R,20S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 135817943
(1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 143101059
(2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,12,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 10189335
(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 11765914
(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
CID 59667814
(2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 23327190
(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione
CID 88543886
(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,5R,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-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 166003904
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-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 122579671
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16737907

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?
The IUPAC name of (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 140718863) is (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.
What is the SMILES notation for (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?
The canonical SMILES for (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione 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)CCc3cn(CCCOc4ccc(-c5nnc(N)s5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)C3[C@H]2C.
What is the InChIKey of (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?
The InChIKey is PXXXGNTXTDFSQG-RQNPCTBDSA-N. The full InChI is InChI=1S/C47H69N9O10S/c1-11-35-47(8)39-28(4)36(49-18-21-56(39)45(60)66-47)26(2)24-46(7,61-10)40(29(5)37(57)30(6)42(59)64-35)65-43-38(58)34(23-27(3)63-43)54(9)20-17-32-25-55(53-50-32)19-12-22-62-33-15-13-31(14-16-33)41-51-52-44(48)67-41/h13-16,25-30,34-35,38-40,43,58H,11-12,17-24H2,1-10H3,(H2,48,52)/t26-,27-,28+,29-,30-,34+,35-,38-,39?,40-,43+,46-,47-/m1/s1.
What are the key properties of (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?
(2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 952.19 g/mol, XLogP of 4.85, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 140718863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).