[(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate

C50H92FN3O6 — CID 59005324

IUPAC[(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCC(C)[C@H](C)CCCCC(C)[C@H](C)CCC(C)CCC(CCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F)CCC(CC)CCCC(C)[C@H](C)CCC
InChIInChI=1S/C50H92FN3O6/c1-12-15-20-36(6)37(7)21-16-17-22-38(8)40(10)27-25-34(4)26-28-43(30-29-42(14-3)24-18-23-39(9)35(5)19-13-2)31-32-59-50(58)53-47-44(51)33-54(49(57)52-47)48-46(56)45(55)41(11)60-48/h33-43,45-46,48,55-56H,12-32H2,1-11H3,(H,52,53,57,58)/t34?,35-,36?,37-,38?,39?,40-,41?,42?,43?,45?,46?,48?/m1/s1
InChIKeyFNJZZGXXVVOHID-ZFDKCUAXSA-N
MW850.30 g/mol
LogP13.12
Rot. Bonds32

About [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate

[(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate (PubChem CID 59005324) has the molecular formula C50H92FN3O6 and a molecular weight of 850.30 g/mol. Its IUPAC name is [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
PubChem CID59005324
Molecular FormulaC50H92FN3O6
Molecular Weight850.30 g/mol
Exact Mass849.70
IUPAC Name[(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCC(C)[C@H](C)CCCCC(C)[C@H](C)CCC(C)CCC(CCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F)CCC(CC)CCCC(C)[C@H](C)CCC
InChIInChI=1S/C50H92FN3O6/c1-12-15-20-36(6)37(7)21-16-17-22-38(8)40(10)27-25-34(4)26-28-43(30-29-42(14-3)24-18-23-39(9)35(5)19-13-2)31-32-59-50(58)53-47-44(51)33-54(49(57)52-47)48-46(56)45(55)41(11)60-48/h33-43,45-46,48,55-56H,12-32H2,1-11H3,(H,52,53,57,58)/t34?,35-,36?,37-,38?,39?,40-,41?,42?,43?,45?,46?,48?/m1/s1
InChIKeyFNJZZGXXVVOHID-ZFDKCUAXSA-N
XLogP13.12
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.30
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate with MolForge

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Related Compounds

3-methylbutyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 71435392
2-propylpentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57268996
pentan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 69347499
[(Z)-octadec-9-enyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 46209573
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-2-methylbutanamide
CID 57296527
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
1,1,2,2,3,3,4,4-octadeuteriopentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 154731300
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate
CID 162224378
1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-(2-methylpentylamino)pyrimidin-2-one
CID 57073808
N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]acetamide;ethane;propane
CID 144702976
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023

Frequently Asked Questions

What is the IUPAC name of [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate (CID 59005324) is [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate is CCCCC(C)[C@H](C)CCCCC(C)[C@H](C)CCC(C)CCC(CCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F)CCC(CC)CCCC(C)[C@H](C)CCC.
What is the InChIKey of [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is FNJZZGXXVVOHID-ZFDKCUAXSA-N. The full InChI is InChI=1S/C50H92FN3O6/c1-12-15-20-36(6)37(7)21-16-17-22-38(8)40(10)27-25-34(4)26-28-43(30-29-42(14-3)24-18-23-39(9)35(5)19-13-2)31-32-59-50(58)53-47-44(51)33-54(49(57)52-47)48-46(56)45(55)41(11)60-48/h33-43,45-46,48,55-56H,12-32H2,1-11H3,(H,52,53,57,58)/t34?,35-,36?,37-,38?,39?,40-,41?,42?,43?,45?,46?,48?/m1/s1.
What are the key properties of [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
[(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 850.30 g/mol, XLogP of 13.12, 32 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,15R)-3-[(8R)-3-ethyl-7,8-dimethylundecyl]-6,9,10,15,16-pentamethylicosyl] N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 59005324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).