[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C26H27F5N2O10S — CID 139494495

IUPAC[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(S(F)(F)(F)(F)F)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C26H27F5N2O10S/c1-11-15(40-24-18(35)20(42-25(32)38)21(39-4)26(2,3)43-24)9-8-14-17(34)16(23(37)41-19(11)14)33-22(36)12-6-5-7-13(10-12)44(27,28,29,30)31/h5-10,18,20-21,24,34-35H,1-4H3,(H2,32,38)(H,33,36)/t18-,20+,21-,24-/m1/s1
InChIKeyKJJGSPDUWWHHTN-LOCCHRAXSA-N
MW654.56 g/mol
LogP5.07
Rot. Bonds7

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 139494495) has the molecular formula C26H27F5N2O10S and a molecular weight of 654.56 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
PubChem CID139494495
Molecular FormulaC26H27F5N2O10S
Molecular Weight654.56 g/mol
Exact Mass654.13
IUPAC Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(S(F)(F)(F)(F)F)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C26H27F5N2O10S/c1-11-15(40-24-18(35)20(42-25(32)38)21(39-4)26(2,3)43-24)9-8-14-17(34)16(23(37)41-19(11)14)33-22(36)12-6-5-7-13(10-12)44(27,28,29,30)31/h5-10,18,20-21,24,34-35H,1-4H3,(H2,32,38)(H,33,36)/t18-,20+,21-,24-/m1/s1
InChIKeyKJJGSPDUWWHHTN-LOCCHRAXSA-N
XLogP5.07
TPSA179.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.56
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate with MolForge

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Launch Full Analysis

Related Compounds

Novobiocin
CID 54675769
Novobiocin Sodium
CID 23663939
Novobiocin(1-)
CID 15940185
Dihydronovobiocin
CID 118796856
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 16095208
Novobiocin sodium salt
CID 54730021
(3R,4S,5R,6R)-5-hydroxy-6-((4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido)-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate [M+H]+
CID 54678491
Coumabiocin A
CID 54734317
Benzamide, N-(7-((3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy)-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-buten-1-yl)-, calcium salt (2:1)
CID 76963834
Desmethyldescarbamoylnovobiocin
CID 54691349
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide
CID 54576576
sodium 4-[[7-[(3R,4S,5R)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate
CID 54723343

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 139494495) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.
What is the SMILES notation for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(S(F)(F)(F)(F)F)c4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The InChIKey is KJJGSPDUWWHHTN-LOCCHRAXSA-N. The full InChI is InChI=1S/C26H27F5N2O10S/c1-11-15(40-24-18(35)20(42-25(32)38)21(39-4)26(2,3)43-24)9-8-14-17(34)16(23(37)41-19(11)14)33-22(36)12-6-5-7-13(10-12)44(27,28,29,30)31/h5-10,18,20-21,24,34-35H,1-4H3,(H2,32,38)(H,33,36)/t18-,20+,21-,24-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 654.56 g/mol, XLogP of 5.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 139494495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).