(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

C43H64N6O12 — CID 59053552

IUPAC(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[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]2[C@H](/C(N)=N/O[C@@H](C)c3cc(-c4cccc(N)n4)on3)C(=O)O[C@@]21C
InChIInChI=1S/C43H64N6O12/c1-13-30-43(9)33(32(40(54)59-43)38(45)48-60-25(7)27-18-29(61-47-27)26-15-14-16-31(44)46-26)22(4)34(50)20(2)19-42(8,55-12)37(23(5)35(51)24(6)39(53)57-30)58-41-36(52)28(49(10)11)17-21(3)56-41/h14-16,18,20-25,28,30,32-33,36-37,41,52H,13,17,19H2,1-12H3,(H2,44,46)(H2,45,48)/t20-,21-,22-,23+,24-,25+,28+,30+,32-,33+,36-,37-,41?,42-,43-/m1/s1
InChIKeyVEMDLTXIJOWDFF-JDMBONNNSA-N
MW857.01 g/mol
LogP3.84
Rot. Bonds10

About (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 59053552) has the molecular formula C43H64N6O12 and a molecular weight of 857.01 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

Compound Name(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
PubChem CID59053552
Molecular FormulaC43H64N6O12
Molecular Weight857.01 g/mol
Exact Mass856.46
IUPAC Name(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[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]2[C@H](/C(N)=N/O[C@@H](C)c3cc(-c4cccc(N)n4)on3)C(=O)O[C@@]21C
InChIInChI=1S/C43H64N6O12/c1-13-30-43(9)33(32(40(54)59-43)38(45)48-60-25(7)27-18-29(61-47-27)26-15-14-16-31(44)46-26)22(4)34(50)20(2)19-42(8,55-12)37(23(5)35(51)24(6)39(53)57-30)58-41-36(52)28(49(10)11)17-21(3)56-41/h14-16,18,20-25,28,30,32-33,36-37,41,52H,13,17,19H2,1-12H3,(H2,44,46)(H2,45,48)/t20-,21-,22-,23+,24-,25+,28+,30+,32-,33+,36-,37-,41?,42-,43-/m1/s1
InChIKeyVEMDLTXIJOWDFF-JDMBONNNSA-N
XLogP3.84
TPSA250.45 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.01
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide with MolForge

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Related Compounds

(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(1R)-1-(5-pyridin-2-yl-1,2-oxazol-3-yl)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 59054184
(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(1R)-1-(5-pyridin-2-yl-1,2-oxazol-3-yl)propoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 59054185
(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 59053489
(1S,2R,5R,7R,8R,9R,11R,13R,14S,15R)-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-4,6,12,16-tetraoxo-N'-[(1S)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 139032924
(1S,2R,5R,7R,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 24949744
(1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 172936289
(1S,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(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-4,6,12,16-tetraoxo-N'-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 59053673
(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6S)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 140637442
(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,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(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-4,6,12,16-tetraoxo-N'-[(5-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 123296314
(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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-pyridin-2-yltetrazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 53483748
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?
The IUPAC name of (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 59053552) is (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.
What is the SMILES notation for (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?
The canonical SMILES for (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[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]2[C@H](/C(N)=N/O[C@@H](C)c3cc(-c4cccc(N)n4)on3)C(=O)O[C@@]21C.
What is the InChIKey of (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?
The InChIKey is VEMDLTXIJOWDFF-JDMBONNNSA-N. The full InChI is InChI=1S/C43H64N6O12/c1-13-30-43(9)33(32(40(54)59-43)38(45)48-60-25(7)27-18-29(61-47-27)26-15-14-16-31(44)46-26)22(4)34(50)20(2)19-42(8,55-12)37(23(5)35(51)24(6)39(53)57-30)58-41-36(52)28(49(10)11)17-21(3)56-41/h14-16,18,20-25,28,30,32-33,36-37,41,52H,13,17,19H2,1-12H3,(H2,44,46)(H2,45,48)/t20-,21-,22-,23+,24-,25+,28+,30+,32-,33+,36-,37-,41?,42-,43-/m1/s1.
What are the key properties of (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?
(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 857.01 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(6-amino-2-pyridinyl)-1,2-oxazol-3-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 59053552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).