trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate

C50H70BN5O15 — CID 167537664

IUPACtrans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
SMILES[H]/N=B/OC(=O)[C@H](CC1CCCCC1)OC1C(NC(=O)OCC=C)[C@H](O[C@@H]2CC(C(=O)OC)CC(N=[N+]=[N-])[C@H]2O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)O[C@@H](COCC[3H])[C@@H]1O
InChIInChI=1S/C50H70BN5O15/c1-6-23-63-50(60)54-40-44(67-38(47(59)71-51-52)24-32-17-11-8-12-18-32)41(57)39(29-62-7-2)69-48(40)68-37-26-35(46(58)61-5)25-36(55-56-53)43(37)70-49-45(65-28-34-21-15-10-16-22-34)42(30(3)31(4)66-49)64-27-33-19-13-9-14-20-33/h6,9-10,13-16,19-22,30-32,35-45,48-49,52,57H,1,7-8,11-12,17-18,23-29H2,2-5H3,(H,54,60)/t30-,31?,35?,36?,37-,38+,39+,40?,41+,42+,43-,44?,45?,48-,49+/m1/s1/i2T
InChIKeyATIMDVDLCDZWQU-OIPJXEMLSA-N
MW993.95 g/mol
LogP6.62
Rot. Bonds25

About trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate

trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 167537664) has the molecular formula C50H70BN5O15 and a molecular weight of 993.95 g/mol. Its IUPAC name is trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
PubChem CID167537664
Molecular FormulaC50H70BN5O15
Molecular Weight993.95 g/mol
Exact Mass993.50
IUPAC Nametrans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
SMILES[H]/N=B/OC(=O)[C@H](CC1CCCCC1)OC1C(NC(=O)OCC=C)[C@H](O[C@@H]2CC(C(=O)OC)CC(N=[N+]=[N-])[C@H]2O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)O[C@@H](COCC[3H])[C@@H]1O
InChIInChI=1S/C50H70BN5O15/c1-6-23-63-50(60)54-40-44(67-38(47(59)71-51-52)24-32-17-11-8-12-18-32)41(57)39(29-62-7-2)69-48(40)68-37-26-35(46(58)61-5)25-36(55-56-53)43(37)70-49-45(65-28-34-21-15-10-16-22-34)42(30(3)31(4)66-49)64-27-33-19-13-9-14-20-33/h6,9-10,13-16,19-22,30-32,35-45,48-49,52,57H,1,7-8,11-12,17-18,23-29H2,2-5H3,(H,54,60)/t30-,31?,35?,36?,37-,38+,39+,40?,41+,42+,43-,44?,45?,48-,49+/m1/s1/i2T
InChIKeyATIMDVDLCDZWQU-OIPJXEMLSA-N
XLogP6.62
TPSA257.61 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.95
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate with MolForge

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Related Compounds

iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate
CID 167608511
trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 167670576
methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 165013561
prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate
CID 167648246
trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate
CID 160761260
benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate
CID 167573850
prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 167667315
[(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 118424547
[(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate
CID 167536228
benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate
CID 87323707
propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 154734785
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]carbamate
CID 56950549

Frequently Asked Questions

What is the IUPAC name of trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate (CID 167537664) is trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate is [H]/N=B/OC(=O)[C@H](CC1CCCCC1)OC1C(NC(=O)OCC=C)[C@H](O[C@@H]2CC(C(=O)OC)CC(N=[N+]=[N-])[C@H]2O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)O[C@@H](COCC[3H])[C@@H]1O.
What is the InChIKey of trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The InChIKey is ATIMDVDLCDZWQU-OIPJXEMLSA-N. The full InChI is InChI=1S/C50H70BN5O15/c1-6-23-63-50(60)54-40-44(67-38(47(59)71-51-52)24-32-17-11-8-12-18-32)41(57)39(29-62-7-2)69-48(40)68-37-26-35(46(58)61-5)25-36(55-56-53)43(37)70-49-45(65-28-34-21-15-10-16-22-34)42(30(3)31(4)66-49)64-27-33-19-13-9-14-20-33/h6,9-10,13-16,19-22,30-32,35-45,48-49,52,57H,1,7-8,11-12,17-18,23-29H2,2-5H3,(H,54,60)/t30-,31?,35?,36?,37-,38+,39+,40?,41+,42+,43-,44?,45?,48-,49+/m1/s1/i2T.
What are the key properties of trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 993.95 g/mol, XLogP of 6.62, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 167537664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).