(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

C40H58FN7O11S — CID 123296314

IUPAC(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
SMILESCC[C@@H]1OC(=O)[C@@](C)(F)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)=NOCc3nnc(-c4ncccn4)s3)C(=O)O[C@@]21C
InChIInChI=1S/C40H58FN7O11S/c1-12-24-40(8)27(26(35(52)59-40)32(42)47-55-18-25-45-46-34(60-25)33-43-14-13-15-44-33)21(4)28(49)19(2)17-38(6,54-11)31(22(5)30(51)39(7,41)37(53)57-24)58-36-29(50)23(48(9)10)16-20(3)56-36/h13-15,19-24,26-27,29,31,36,50H,12,16-18H2,1-11H3,(H2,42,47)/t19-,20-,21-,22+,23+,24+,26-,27+,29-,31-,36?,38-,39+,40-/m1/s1
InChIKeyBXCKOWOSUZFMJH-SPQADNJESA-N
MW864.01 g/mol
LogP3.05
Rot. Bonds10

About (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

(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 (PubChem CID 123296314) has the molecular formula C40H58FN7O11S and a molecular weight of 864.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123296314
Molecular FormulaC40H58FN7O11S
Molecular Weight864.01 g/mol
Exact Mass863.39
IUPAC Name(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
SMILESCC[C@@H]1OC(=O)[C@@](C)(F)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)=NOCc3nnc(-c4ncccn4)s3)C(=O)O[C@@]21C
InChIInChI=1S/C40H58FN7O11S/c1-12-24-40(8)27(26(35(52)59-40)32(42)47-55-18-25-45-46-34(60-25)33-43-14-13-15-44-33)21(4)28(49)19(2)17-38(6,54-11)31(22(5)30(51)39(7,41)37(53)57-24)58-36-29(50)23(48(9)10)16-20(3)56-36/h13-15,19-24,26-27,29,31,36,50H,12,16-18H2,1-11H3,(H2,42,47)/t19-,20-,21-,22+,23+,24+,26-,27+,29-,31-,36?,38-,39+,40-/m1/s1
InChIKeyBXCKOWOSUZFMJH-SPQADNJESA-N
XLogP3.05
TPSA237.07 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.01
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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,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 with MolForge

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Related Compounds

(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,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
(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
(1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-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 130242500
(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,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,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
(1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 123411480
(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,5S,7R,8R,9R,11R,13R,14R)-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-15-[4-(5-thiophen-2-yltriazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 155530176
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1OC(=O)[C@@](C)(F)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)=NOCc3nnc(-c4ncccn4)s3)C(=O)O[C@@]21C.
What is the InChIKey of (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?
The InChIKey is BXCKOWOSUZFMJH-SPQADNJESA-N. The full InChI is InChI=1S/C40H58FN7O11S/c1-12-24-40(8)27(26(35(52)59-40)32(42)47-55-18-25-45-46-34(60-25)33-43-14-13-15-44-33)21(4)28(49)19(2)17-38(6,54-11)31(22(5)30(51)39(7,41)37(53)57-24)58-36-29(50)23(48(9)10)16-20(3)56-36/h13-15,19-24,26-27,29,31,36,50H,12,16-18H2,1-11H3,(H2,42,47)/t19-,20-,21-,22+,23+,24+,26-,27+,29-,31-,36?,38-,39+,40-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 864.01 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123296314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).