(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

C43H64N6O10 — CID 165378066

IUPAC(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
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(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
InChIInChI=1S/C43H64N6O10/c1-12-33-43(8)37(49(41(54)59-43)19-14-13-18-48-23-31(45-46-48)29-16-15-17-30(44)21-29)26(4)34(50)24(2)22-42(7,55-11)38(27(5)35(51)28(6)39(53)57-33)58-40-36(52)32(47(9)10)20-25(3)56-40/h13-17,21,23-28,32-33,36-38,40,52H,12,18-20,22,44H2,1-11H3/b14-13+/t24-,25-,26+,27+,28-,32?,33-,36?,37-,38-,40+,42-,43-/m1/s1
InChIKeyJSHMSRDKAIGASL-DOKMWXCNSA-N
MW825.02 g/mol
LogP4.29
Rot. Bonds10

About (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

(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 (PubChem CID 165378066) has the molecular formula C43H64N6O10 and a molecular weight of 825.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165378066
Molecular FormulaC43H64N6O10
Molecular Weight825.02 g/mol
Exact Mass824.47
IUPAC Name(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
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(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
InChIInChI=1S/C43H64N6O10/c1-12-33-43(8)37(49(41(54)59-43)19-14-13-18-48-23-31(45-46-48)29-16-15-17-30(44)21-29)26(4)34(50)24(2)22-42(7,55-11)38(27(5)35(51)28(6)39(53)57-33)58-40-36(52)32(47(9)10)20-25(3)56-40/h13-17,21,23-28,32-33,36-38,40,52H,12,18-20,22,44H2,1-11H3/b14-13+/t24-,25-,26+,27+,28-,32?,33-,36?,37-,38-,40+,42-,43-/m1/s1
InChIKeyJSHMSRDKAIGASL-DOKMWXCNSA-N
XLogP4.29
TPSA197.87 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(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 with MolForge

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Related Compounds

(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,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
(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,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione
CID 140928714
(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
(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,7S,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-4,6,17-trione;molecular hydrogen
CID 167536093
(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,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-cyclopropyl-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140928755
(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]-14-[2-(dimethylamino)ethyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003911

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.
What is the InChIKey of (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?
The InChIKey is JSHMSRDKAIGASL-DOKMWXCNSA-N. The full InChI is InChI=1S/C43H64N6O10/c1-12-33-43(8)37(49(41(54)59-43)19-14-13-18-48-23-31(45-46-48)29-16-15-17-30(44)21-29)26(4)34(50)24(2)22-42(7,55-11)38(27(5)35(51)28(6)39(53)57-33)58-40-36(52)32(47(9)10)20-25(3)56-40/h13-17,21,23-28,32-33,36-38,40,52H,12,18-20,22,44H2,1-11H3/b14-13+/t24-,25-,26+,27+,28-,32?,33-,36?,37-,38-,40+,42-,43-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 825.02 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 15 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-(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 is sourced from PubChem (CID 165378066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).