benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol

C111H151N9O34 — CID 158425741

IUPACbenzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol
SMILESCC[C@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](C)CCNC(=O)OCc4ccccc4)CC(C)[C@H]3O[C@H]3O[C@H](CC)C=C[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CO)O1.CC[C@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OCc4ccccc4)C[C@H](C)[C@H]3O[C@H]3O[C@H](CC)C=C[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CO)O1.CN.CO
InChIInChI=1S/C55H72N4O16.C54H70N4O17.CH5N.CH4O/c1-5-38-22-24-40(58-54(65)68-31-36-18-12-8-13-19-36)50(70-38)73-46-34(4)28-42(57-49(63)33(3)26-27-56-53(64)67-30-35-16-10-7-11-17-35)44(61)48(46)75-52-45(62)47(43(29-60)72-52)74-51-41(25-23-39(6-2)71-51)59-55(66)69-32-37-20-14-9-15-21-37;1-4-36-21-23-38(57-53(65)68-30-34-17-11-7-12-18-34)49(70-36)73-45-32(3)27-40(56-48(63)41(60)25-26-55-52(64)67-29-33-15-9-6-10-16-33)43(61)47(45)75-51-44(62)46(42(28-59)72-51)74-50-39(24-22-37(5-2)71-50)58-54(66)69-31-35-19-13-8-14-20-35;2*1-2/h7-25,33-34,38-48,50-52,60-62H,5-6,26-32H2,1-4H3,(H,56,64)(H,57,63)(H,58,65)(H,59,66);6-24,32,36-47,49-51,59-62H,4-5,25-31H2,1-3H3,(H,55,64)(H,56,63)(H,57,65)(H,58,66);2H2,1H3;2H,1H3/t33-,34?,38+,39-,40+,41+,42+,43+,44-,45+,46+,47+,48+,50+,51+,52-;32-,36+,37-,38+,39+,40+,41-,42+,43-,44+,45+,46+,47+,49+,50+,51-;;/m00../s1
InChIKeyHBAIJOMULMZGSW-BKDKUFHGSA-N
MW2155.46 g/mol
LogP7.97
Rot. Bonds44

About benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol

benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol (PubChem CID 158425741) has the molecular formula C111H151N9O34 and a molecular weight of 2155.46 g/mol. Its IUPAC name is benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol.

Molecular Properties

Compound Namebenzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol
PubChem CID158425741
Molecular FormulaC111H151N9O34
Molecular Weight2155.46 g/mol
Exact Mass2154.04
IUPAC Namebenzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol
SMILESCC[C@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](C)CCNC(=O)OCc4ccccc4)CC(C)[C@H]3O[C@H]3O[C@H](CC)C=C[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CO)O1.CC[C@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OCc4ccccc4)C[C@H](C)[C@H]3O[C@H]3O[C@H](CC)C=C[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CO)O1.CN.CO
InChIInChI=1S/C55H72N4O16.C54H70N4O17.CH5N.CH4O/c1-5-38-22-24-40(58-54(65)68-31-36-18-12-8-13-19-36)50(70-38)73-46-34(4)28-42(57-49(63)33(3)26-27-56-53(64)67-30-35-16-10-7-11-17-35)44(61)48(46)75-52-45(62)47(43(29-60)72-52)74-51-41(25-23-39(6-2)71-51)59-55(66)69-32-37-20-14-9-15-21-37;1-4-36-21-23-38(57-53(65)68-30-34-17-11-7-12-18-34)49(70-36)73-45-32(3)27-40(56-48(63)41(60)25-26-55-52(64)67-29-33-15-9-6-10-16-33)43(61)47(45)75-51-44(62)46(42(28-59)72-51)74-50-39(24-22-37(5-2)71-50)58-54(66)69-31-35-19-13-8-14-20-35;2*1-2/h7-25,33-34,38-48,50-52,60-62H,5-6,26-32H2,1-4H3,(H,56,64)(H,57,63)(H,58,65)(H,59,66);6-24,32,36-47,49-51,59-62H,4-5,25-31H2,1-3H3,(H,55,64)(H,56,63)(H,57,65)(H,58,66);2H2,1H3;2H,1H3/t33-,34?,38+,39-,40+,41+,42+,43+,44-,45+,46+,47+,48+,50+,51+,52-;32-,36+,37-,38+,39+,40+,41-,42+,43-,44+,45+,46+,47+,49+,50+,51-;;/m00../s1
InChIKeyHBAIJOMULMZGSW-BKDKUFHGSA-N
XLogP7.97
TPSA586.80 Ų
H-Bond Donors17
H-Bond Acceptors35
Rotatable Bonds44
Heavy Atoms154
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002155.46
LogP ≤ 57.97
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol?
The IUPAC name of benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol (CID 158425741) is benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol.
What is the SMILES notation for benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol?
The canonical SMILES for benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol is CC[C@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](C)CCNC(=O)OCc4ccccc4)CC(C)[C@H]3O[C@H]3O[C@H](CC)C=C[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CO)O1.CC[C@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OCc4ccccc4)C[C@H](C)[C@H]3O[C@H]3O[C@H](CC)C=C[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CO)O1.CN.CO.
What is the InChIKey of benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol?
The InChIKey is HBAIJOMULMZGSW-BKDKUFHGSA-N. The full InChI is InChI=1S/C55H72N4O16.C54H70N4O17.CH5N.CH4O/c1-5-38-22-24-40(58-54(65)68-31-36-18-12-8-13-19-36)50(70-38)73-46-34(4)28-42(57-49(63)33(3)26-27-56-53(64)67-30-35-16-10-7-11-17-35)44(61)48(46)75-52-45(62)47(43(29-60)72-52)74-51-41(25-23-39(6-2)71-51)59-55(66)69-32-37-20-14-9-15-21-37;1-4-36-21-23-38(57-53(65)68-30-34-17-11-7-12-18-34)49(70-36)73-45-32(3)27-40(56-48(63)41(60)25-26-55-52(64)67-29-33-15-9-6-10-16-33)43(61)47(45)75-51-44(62)46(42(28-59)72-51)74-50-39(24-22-37(5-2)71-50)58-54(66)69-31-35-19-13-8-14-20-35;2*1-2/h7-25,33-34,38-48,50-52,60-62H,5-6,26-32H2,1-4H3,(H,56,64)(H,57,63)(H,58,65)(H,59,66);6-24,32,36-47,49-51,59-62H,4-5,25-31H2,1-3H3,(H,55,64)(H,56,63)(H,57,65)(H,58,66);2H2,1H3;2H,1H3/t33-,34?,38+,39-,40+,41+,42+,43+,44-,45+,46+,47+,48+,50+,51+,52-;32-,36+,37-,38+,39+,40+,41-,42+,43-,44+,45+,46+,47+,49+,50+,51-;;/m00../s1.
What are the key properties of benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol?
benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol has a molecular weight of 2155.46 g/mol, XLogP of 7.97, 44 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,6S)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[[(2S)-2-methyl-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate;methanamine;methanol is sourced from PubChem (CID 158425741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).