[(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane

C29H38F2N2O12 — CID 143276423

IUPAC[(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane
SMILESCC.COC1OC(CO)[C@@H](OC2CC(O)[C@H](OC(=O)Nc3ccccc3F)C(COC(=O)Nc3ccccc3F)O2)C(O)C1O
InChIInChI=1S/C27H32F2N2O12.C2H6/c1-38-25-22(35)21(34)24(18(11-32)41-25)42-20-10-17(33)23(43-27(37)31-16-9-5-3-7-14(16)29)19(40-20)12-39-26(36)30-15-8-4-2-6-13(15)28;1-2/h2-9,17-25,32-35H,10-12H2,1H3,(H,30,36)(H,31,37);1-2H3/t17?,18?,19?,20?,21?,22?,23-,24+,25?;/m0./s1
InChIKeyREEZCOOTIHKYIE-PJSPVZGTSA-N
MW644.62 g/mol
LogP2.10
Rot. Bonds9

About [(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane

[(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane (PubChem CID 143276423) has the molecular formula C29H38F2N2O12 and a molecular weight of 644.62 g/mol. Its IUPAC name is [(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane.

Molecular Properties

Compound Name[(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane
PubChem CID143276423
Molecular FormulaC29H38F2N2O12
Molecular Weight644.62 g/mol
Exact Mass644.24
IUPAC Name[(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane
SMILESCC.COC1OC(CO)[C@@H](OC2CC(O)[C@H](OC(=O)Nc3ccccc3F)C(COC(=O)Nc3ccccc3F)O2)C(O)C1O
InChIInChI=1S/C27H32F2N2O12.C2H6/c1-38-25-22(35)21(34)24(18(11-32)41-25)42-20-10-17(33)23(43-27(37)31-16-9-5-3-7-14(16)29)19(40-20)12-39-26(36)30-15-8-4-2-6-13(15)28;1-2/h2-9,17-25,32-35H,10-12H2,1H3,(H,30,36)(H,31,37);1-2H3/t17?,18?,19?,20?,21?,22?,23-,24+,25?;/m0./s1
InChIKeyREEZCOOTIHKYIE-PJSPVZGTSA-N
XLogP2.10
TPSA194.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

[(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
CID 143276634
[(2R,3S,4R)-6-[(2R,3S)-6-cyclopropyl-1-hydroxy-2-methylheptan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(2-fluorophenyl)carbamate
CID 71106645
[(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
CID 143276538
(2R,5S,6S)-5-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 122520069
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate
CID 24868648
[(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate
CID 87628375
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102332761
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate
CID 23975553
[(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
CID 73348158
2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid
CID 90664103
(2R,4S,5S)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 153463753
(3R,4R,5R)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 58090235

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane?
The IUPAC name of [(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane (CID 143276423) is [(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane.
What is the SMILES notation for [(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane?
The canonical SMILES for [(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane is CC.COC1OC(CO)[C@@H](OC2CC(O)[C@H](OC(=O)Nc3ccccc3F)C(COC(=O)Nc3ccccc3F)O2)C(O)C1O.
What is the InChIKey of [(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane?
The InChIKey is REEZCOOTIHKYIE-PJSPVZGTSA-N. The full InChI is InChI=1S/C27H32F2N2O12.C2H6/c1-38-25-22(35)21(34)24(18(11-32)41-25)42-20-10-17(33)23(43-27(37)31-16-9-5-3-7-14(16)29)19(40-20)12-39-26(36)30-15-8-4-2-6-13(15)28;1-2/h2-9,17-25,32-35H,10-12H2,1H3,(H,30,36)(H,31,37);1-2H3/t17?,18?,19?,20?,21?,22?,23-,24+,25?;/m0./s1.
What are the key properties of [(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane?
[(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane has a molecular weight of 644.62 g/mol, XLogP of 2.10, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane is sourced from PubChem (CID 143276423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).