[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate

C58H95N5O19 — CID 118264845

IUPAC[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCON=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)N(CCNC(=O)c4cnccn4)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(OC(C)=O)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C58H95N5O19/c1-29(2)22-43(65)78-49-36(9)48(31(4)28-74-57-52(72-16)51(71-15)45(66)39(12)77-57)80-55(70)38(11)50(79-44-23-32(5)63(27-34(7)75-44)21-20-61-54(69)42-26-59-18-19-60-42)35(8)47(81-56-46(67)41(62-73-17)24-33(6)76-56)30(3)25-58(14,82-40(13)64)53(68)37(49)10/h18-19,26,29-39,44-52,56-57,66-67H,20-25,27-28H2,1-17H3,(H,61,69)/t30-,31-,32?,33+,34-,35+,36-,37+,38+,39+,44-,45+,46+,47-,48+,49+,50-,51+,52+,56-,57+,58-/m0/s1
InChIKeyAHSKGGZHOJUHNL-FFEOKXQWSA-N
MW1166.41 g/mol
LogP4.43
Rot. Bonds19

About [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 118264845) has the molecular formula C58H95N5O19 and a molecular weight of 1166.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
PubChem CID118264845
Molecular FormulaC58H95N5O19
Molecular Weight1166.41 g/mol
Exact Mass1165.66
IUPAC Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCON=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)N(CCNC(=O)c4cnccn4)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(OC(C)=O)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C58H95N5O19/c1-29(2)22-43(65)78-49-36(9)48(31(4)28-74-57-52(72-16)51(71-15)45(66)39(12)77-57)80-55(70)38(11)50(79-44-23-32(5)63(27-34(7)75-44)21-20-61-54(69)42-26-59-18-19-60-42)35(8)47(81-56-46(67)41(62-73-17)24-33(6)76-56)30(3)25-58(14,82-40(13)64)53(68)37(49)10/h18-19,26,29-39,44-52,56-57,66-67H,20-25,27-28H2,1-17H3,(H,61,69)/t30-,31-,32?,33+,34-,35+,36-,37+,38+,39+,44-,45+,46+,47-,48+,49+,50-,51+,52+,56-,57+,58-/m0/s1
InChIKeyAHSKGGZHOJUHNL-FFEOKXQWSA-N
XLogP4.43
TPSA289.98 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.41
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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 [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 118264845) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is CON=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)N(CCNC(=O)c4cnccn4)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(OC(C)=O)C[C@@H]2C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
The InChIKey is AHSKGGZHOJUHNL-FFEOKXQWSA-N. The full InChI is InChI=1S/C58H95N5O19/c1-29(2)22-43(65)78-49-36(9)48(31(4)28-74-57-52(72-16)51(71-15)45(66)39(12)77-57)80-55(70)38(11)50(79-44-23-32(5)63(27-34(7)75-44)21-20-61-54(69)42-26-59-18-19-60-42)35(8)47(81-56-46(67)41(62-73-17)24-33(6)76-56)30(3)25-58(14,82-40(13)64)53(68)37(49)10/h18-19,26,29-39,44-52,56-57,66-67H,20-25,27-28H2,1-17H3,(H,61,69)/t30-,31-,32?,33+,34-,35+,36-,37+,38+,39+,44-,45+,46+,47-,48+,49+,50-,51+,52+,56-,57+,58-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 1166.41 g/mol, XLogP of 4.43, 19 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 118264845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).