benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate

C55H84N2O17 — CID 10034053

IUPACbenzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)OCc3ccccc3)[C@H]2OC(=O)OCc2ccccc2)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C55H84N2O17/c1-16-41-55(10,62)46(58)34(4)43(56-66-15)32(2)28-53(8,64-13)47(35(5)44(36(6)49(59)71-41)72-42-29-54(9,65-14)48(63-12)37(7)70-42)74-50-45(73-52(61)68-31-39-25-21-18-22-26-39)40(27-33(3)69-50)57(11)51(60)67-30-38-23-19-17-20-24-38/h17-26,32-37,40-42,44-48,50,58,62H,16,27-31H2,1-15H3/b56-43+/t32-,33-,34+,35+,36-,37+,40+,41-,42+,44+,45-,46-,47-,48+,50+,53-,54-,55-/m1/s1
InChIKeyZVPSSPMUIKVDEF-BZAZVLGXSA-N
MW1045.27 g/mol
LogP7.60
Rot. Bonds15

About benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate

benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate (PubChem CID 10034053) has the molecular formula C55H84N2O17 and a molecular weight of 1045.27 g/mol. Its IUPAC name is benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate.

Molecular Properties

Compound Namebenzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate
PubChem CID10034053
Molecular FormulaC55H84N2O17
Molecular Weight1045.27 g/mol
Exact Mass1044.58
IUPAC Namebenzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)OCc3ccccc3)[C@H]2OC(=O)OCc2ccccc2)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C55H84N2O17/c1-16-41-55(10,62)46(58)34(4)43(56-66-15)32(2)28-53(8,64-13)47(35(5)44(36(6)49(59)71-41)72-42-29-54(9,65-14)48(63-12)37(7)70-42)74-50-45(73-52(61)68-31-39-25-21-18-22-26-39)40(27-33(3)69-50)57(11)51(60)67-30-38-23-19-17-20-24-38/h17-26,32-37,40-42,44-48,50,58,62H,16,27-31H2,1-15H3/b56-43+/t32-,33-,34+,35+,36-,37+,40+,41-,42+,44+,45-,46-,47-,48+,50+,53-,54-,55-/m1/s1
InChIKeyZVPSSPMUIKVDEF-BZAZVLGXSA-N
XLogP7.60
TPSA218.03 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.27
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-trityloxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate
CID 10057220
benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate
CID 10996714
benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-trityloxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate
CID 11818798
benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-10-[(2-chlorophenyl)methoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate
CID 10441263
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 22836761
benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide
CID 11115819
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 54675069
N-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino]-2-phenylacetamide
CID 144781796
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(2-phenylethoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351072
(4S,5S,6R,7R,10Z,13S,14R)-6-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172973348
[(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate
CID 20704798
[(Z)-[(2R,3S,4R,5S,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate
CID 10373651

Frequently Asked Questions

What is the IUPAC name of benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate?
The IUPAC name of benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate (CID 10034053) is benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate.
What is the SMILES notation for benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate?
The canonical SMILES for benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)OCc3ccccc3)[C@H]2OC(=O)OCc2ccccc2)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate?
The InChIKey is ZVPSSPMUIKVDEF-BZAZVLGXSA-N. The full InChI is InChI=1S/C55H84N2O17/c1-16-41-55(10,62)46(58)34(4)43(56-66-15)32(2)28-53(8,64-13)47(35(5)44(36(6)49(59)71-41)72-42-29-54(9,65-14)48(63-12)37(7)70-42)74-50-45(73-52(61)68-31-39-25-21-18-22-26-39)40(27-33(3)69-50)57(11)51(60)67-30-38-23-19-17-20-24-38/h17-26,32-37,40-42,44-48,50,58,62H,16,27-31H2,1-15H3/b56-43+/t32-,33-,34+,35+,36-,37+,40+,41-,42+,44+,45-,46-,47-,48+,50+,53-,54-,55-/m1/s1.
What are the key properties of benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate?
benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate has a molecular weight of 1045.27 g/mol, XLogP of 7.60, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate is sourced from PubChem (CID 10034053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).