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

C57H99N3O18 — CID 118260894

IUPAC[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCO/N=C1\C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)N(C)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(=O)NC3CCCCC3)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C57H99N3O18/c1-29(2)23-42(61)74-48-36(9)47(31(4)28-70-55-51(68-16)50(67-15)44(62)39(12)73-55)76-53(65)38(11)49(75-43-24-32(5)60(14)27-34(7)71-43)35(8)46(77-54-45(63)41(59-69-17)25-33(6)72-54)30(3)26-57(13,52(64)37(48)10)78-56(66)58-40-21-19-18-20-22-40/h29-40,43-51,54-55,62-63H,18-28H2,1-17H3,(H,58,66)/b59-41+/t30-,31-,32?,33+,34-,35+,36-,37+,38+,39+,43-,44+,45+,46-,47+,48+,49-,50+,51+,54-,55+,57-/m0/s1
InChIKeyYWYINVZZUBKPLM-RWXFVCBMSA-N
MW1114.42 g/mol
LogP6.34
Rot. Bonds16

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

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 118260894) has the molecular formula C57H99N3O18 and a molecular weight of 1114.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
PubChem CID118260894
Molecular FormulaC57H99N3O18
Molecular Weight1114.42 g/mol
Exact Mass1113.69
IUPAC Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCO/N=C1\C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)N(C)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(=O)NC3CCCCC3)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C57H99N3O18/c1-29(2)23-42(61)74-48-36(9)47(31(4)28-70-55-51(68-16)50(67-15)44(62)39(12)73-55)76-53(65)38(11)49(75-43-24-32(5)60(14)27-34(7)71-43)35(8)46(77-54-45(63)41(59-69-17)25-33(6)72-54)30(3)26-57(13,52(64)37(48)10)78-56(66)58-40-21-19-18-20-22-40/h29-40,43-51,54-55,62-63H,18-28H2,1-17H3,(H,58,66)/b59-41+/t30-,31-,32?,33+,34-,35+,36-,37+,38+,39+,43-,44+,45+,46-,47+,48+,49-,50+,51+,54-,55+,57-/m0/s1
InChIKeyYWYINVZZUBKPLM-RWXFVCBMSA-N
XLogP6.34
TPSA247.13 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.42
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-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-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 118260894) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate is CO/N=C1\C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)N(C)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(=O)NC3CCCCC3)C[C@@H]2C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The InChIKey is YWYINVZZUBKPLM-RWXFVCBMSA-N. The full InChI is InChI=1S/C57H99N3O18/c1-29(2)23-42(61)74-48-36(9)47(31(4)28-70-55-51(68-16)50(67-15)44(62)39(12)73-55)76-53(65)38(11)49(75-43-24-32(5)60(14)27-34(7)71-43)35(8)46(77-54-45(63)41(59-69-17)25-33(6)72-54)30(3)26-57(13,52(64)37(48)10)78-56(66)58-40-21-19-18-20-22-40/h29-40,43-51,54-55,62-63H,18-28H2,1-17H3,(H,58,66)/b59-41+/t30-,31-,32?,33+,34-,35+,36-,37+,38+,39+,43-,44+,45+,46-,47+,48+,49-,50+,51+,54-,55+,57-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 1114.42 g/mol, XLogP of 6.34, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 118260894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).