[(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid

C25H40FN2O9P — CID 130242337

IUPAC[(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid
SMILESCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/OCPO)C(=O)O[C@@]2(C)[C@H](C)OC(=O)[C@@](C)(F)C(=O)[C@H](C)C1
InChIInChI=1S/C25H40FN2O9P/c1-12-9-23(5,34-8)10-13(2)19(30)24(6,26)22(32)36-15(4)25(7)17(14(3)18(12)29)16(21(31)37-25)20(27)28-35-11-38-33/h12-17,33,38H,9-11H2,1-8H3,(H2,27,28)/t12-,13-,14-,15+,16-,17+,23-,24+,25+/m1/s1
InChIKeyYESHDJHZCJMBAA-CMYAFNSRSA-N
MW562.57 g/mol
LogP2.27
Rot. Bonds5

About [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid

[(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid (PubChem CID 130242337) has the molecular formula C25H40FN2O9P and a molecular weight of 562.57 g/mol. Its IUPAC name is [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid.

Molecular Properties

Compound Name[(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid
PubChem CID130242337
Molecular FormulaC25H40FN2O9P
Molecular Weight562.57 g/mol
Exact Mass562.25
IUPAC Name[(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid
SMILESCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/OCPO)C(=O)O[C@@]2(C)[C@H](C)OC(=O)[C@@](C)(F)C(=O)[C@H](C)C1
InChIInChI=1S/C25H40FN2O9P/c1-12-9-23(5,34-8)10-13(2)19(30)24(6,26)22(32)36-15(4)25(7)17(14(3)18(12)29)16(21(31)37-25)20(27)28-35-11-38-33/h12-17,33,38H,9-11H2,1-8H3,(H2,27,28)/t12-,13-,14-,15+,16-,17+,23-,24+,25+/m1/s1
InChIKeyYESHDJHZCJMBAA-CMYAFNSRSA-N
XLogP2.27
TPSA163.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid with MolForge

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Related Compounds

(1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 88535117
(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,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,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
(3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione
CID 163824596
(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 71193889
(9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 130242364
(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 91382414
2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 142660632
2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 142660633
15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 142660672
(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid?
The IUPAC name of [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid (CID 130242337) is [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid.
What is the SMILES notation for [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid?
The canonical SMILES for [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid is CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/OCPO)C(=O)O[C@@]2(C)[C@H](C)OC(=O)[C@@](C)(F)C(=O)[C@H](C)C1.
What is the InChIKey of [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid?
The InChIKey is YESHDJHZCJMBAA-CMYAFNSRSA-N. The full InChI is InChI=1S/C25H40FN2O9P/c1-12-9-23(5,34-8)10-13(2)19(30)24(6,26)22(32)36-15(4)25(7)17(14(3)18(12)29)16(21(31)37-25)20(27)28-35-11-38-33/h12-17,33,38H,9-11H2,1-8H3,(H2,27,28)/t12-,13-,14-,15+,16-,17+,23-,24+,25+/m1/s1.
What are the key properties of [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid?
[(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid has a molecular weight of 562.57 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid is sourced from PubChem (CID 130242337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).