(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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

C40H61N7O10S — CID 165378065

IUPAC(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cc(-c4cnc(N)s4)nn3)C(=O)O[C@]12C
InChIInChI=1S/C40H61N7O10S/c1-12-29-40(8)33(47(38(52)57-40)16-14-13-15-46-20-26(43-44-46)28-19-42-37(41)58-28)23(4)30(48)21(2)18-39(7,53-11)34(24(5)31(49)25(6)35(51)55-29)56-36-32(50)27(45(9)10)17-22(3)54-36/h13-14,19-25,27,29,32-34,36,50H,12,15-18H2,1-11H3,(H2,41,42)/b14-13+/t21-,22-,23+,24+,25-,27?,29-,32?,33-,34-,36+,39-,40-/m1/s1
InChIKeyGEAXFUONOMWWOQ-QZNPHUPESA-N
MW832.03 g/mol
LogP3.74
Rot. Bonds10

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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 (PubChem CID 165378065) has the molecular formula C40H61N7O10S and a molecular weight of 832.03 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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
PubChem CID165378065
Molecular FormulaC40H61N7O10S
Molecular Weight832.03 g/mol
Exact Mass831.42
IUPAC Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cc(-c4cnc(N)s4)nn3)C(=O)O[C@]12C
InChIInChI=1S/C40H61N7O10S/c1-12-29-40(8)33(47(38(52)57-40)16-14-13-15-46-20-26(43-44-46)28-19-42-37(41)58-28)23(4)30(48)21(2)18-39(7,53-11)34(24(5)31(49)25(6)35(51)55-29)56-36-32(50)27(45(9)10)17-22(3)54-36/h13-14,19-25,27,29,32-34,36,50H,12,15-18H2,1-11H3,(H2,41,42)/b14-13+/t21-,22-,23+,24+,25-,27?,29-,32?,33-,34-,36+,39-,40-/m1/s1
InChIKeyGEAXFUONOMWWOQ-QZNPHUPESA-N
XLogP3.74
TPSA210.76 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.03
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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 with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-8-[(2S,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 165378066
(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
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(E)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-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 121279176
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,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 165378078
(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-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 165378062
(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,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
(1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,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 71048125
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(1,3-dimethylazetidin-3-yl)methyl]-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 58661623
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-acetyl-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 163584716
(1S,2R,5R,7R,8R,9R,11R,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11274451
(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-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 166003944

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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?
The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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 165378065) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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.
What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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?
The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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 is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cc(-c4cnc(N)s4)nn3)C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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?
The InChIKey is GEAXFUONOMWWOQ-QZNPHUPESA-N. The full InChI is InChI=1S/C40H61N7O10S/c1-12-29-40(8)33(47(38(52)57-40)16-14-13-15-46-20-26(43-44-46)28-19-42-37(41)58-28)23(4)30(48)21(2)18-39(7,53-11)34(24(5)31(49)25(6)35(51)55-29)56-36-32(50)27(45(9)10)17-22(3)54-36/h13-14,19-25,27,29,32-34,36,50H,12,15-18H2,1-11H3,(H2,41,42)/b14-13+/t21-,22-,23+,24+,25-,27?,29-,32?,33-,34-,36+,39-,40-/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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?
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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 has a molecular weight of 832.03 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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 is sourced from PubChem (CID 165378065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).