(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

C44H65N5O12 — CID 59054185

IUPAC(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
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](CC)c3cc(-c4ccccn4)on3)C(=O)O[C@@]21C
InChIInChI=1S/C44H65N5O12/c1-13-30(28-20-31(61-47-28)27-17-15-16-18-46-27)60-48-39(45)33-34-24(5)35(50)22(3)21-43(8,55-12)38(58-42-37(52)29(49(10)11)19-23(4)56-42)25(6)36(51)26(7)40(53)57-32(14-2)44(34,9)59-41(33)54/h15-18,20,22-26,29-30,32-34,37-38,42,52H,13-14,19,21H2,1-12H3,(H2,45,48)/t22-,23-,24-,25+,26-,29+,30-,32+,33-,34+,37-,38-,42?,43-,44-/m1/s1
InChIKeyNNZVNWPJYGMZAO-CZJWBVEOSA-N
MW856.03 g/mol
LogP4.65
Rot. Bonds11

About (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

(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 (PubChem CID 59054185) has the molecular formula C44H65N5O12 and a molecular weight of 856.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59054185
Molecular FormulaC44H65N5O12
Molecular Weight856.03 g/mol
Exact Mass855.46
IUPAC Name(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
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](CC)c3cc(-c4ccccn4)on3)C(=O)O[C@@]21C
InChIInChI=1S/C44H65N5O12/c1-13-30(28-20-31(61-47-28)27-17-15-16-18-46-27)60-48-39(45)33-34-24(5)35(50)22(3)21-43(8,55-12)38(58-42-37(52)29(49(10)11)19-23(4)56-42)25(6)36(51)26(7)40(53)57-32(14-2)44(34,9)59-41(33)54/h15-18,20,22-26,29-30,32-34,37-38,42,52H,13-14,19,21H2,1-12H3,(H2,45,48)/t22-,23-,24-,25+,26-,29+,30-,32+,33-,34+,37-,38-,42?,43-,44-/m1/s1
InChIKeyNNZVNWPJYGMZAO-CZJWBVEOSA-N
XLogP4.65
TPSA224.43 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.03
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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)-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 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)-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
(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,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,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,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
(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
(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'-[(5-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 123296314
(1S,9R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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 71296916
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](CC)c3cc(-c4ccccn4)on3)C(=O)O[C@@]21C.
What is the InChIKey of (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?
The InChIKey is NNZVNWPJYGMZAO-CZJWBVEOSA-N. The full InChI is InChI=1S/C44H65N5O12/c1-13-30(28-20-31(61-47-28)27-17-15-16-18-46-27)60-48-39(45)33-34-24(5)35(50)22(3)21-43(8,55-12)38(58-42-37(52)29(49(10)11)19-23(4)56-42)25(6)36(51)26(7)40(53)57-32(14-2)44(34,9)59-41(33)54/h15-18,20,22-26,29-30,32-34,37-38,42,52H,13-14,19,21H2,1-12H3,(H2,45,48)/t22-,23-,24-,25+,26-,29+,30-,32+,33-,34+,37-,38-,42?,43-,44-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 856.03 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59054185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).