[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate

C58H102N4O19 — CID 118260920

IUPAC[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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(C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(OC(=O)N(C)CCN3CCOCC3)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C58H102N4O19/c1-31(2)25-43(63)77-49-38(9)48(33(4)30-73-56-52(70-17)51(69-16)45(64)41(12)76-56)79-54(67)40(11)50(78-44-26-34(5)61(15)29-36(7)74-44)37(8)47(80-55-46(65)42(59-71-18)27-35(6)75-55)32(3)28-58(13,53(66)39(49)10)81-57(68)60(14)19-20-62-21-23-72-24-22-62/h31-41,44-52,55-56,64-65H,19-30H2,1-18H3/b59-42+/t32-,33-,34?,35+,36-,37+,38?,39+,40+,41+,44-,45+,46+,47-,48+,49+,50-,51+,52+,55-,56+,58-/m0/s1
InChIKeyDZBMOVPBRNCWIB-NYCJQVMFSA-N
MW1159.46 g/mol
LogP4.68
Rot. Bonds18

About [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 118260920) has the molecular formula C58H102N4O19 and a molecular weight of 1159.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
PubChem CID118260920
Molecular FormulaC58H102N4O19
Molecular Weight1159.46 g/mol
Exact Mass1158.71
IUPAC Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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(C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(OC(=O)N(C)CCN3CCOCC3)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C58H102N4O19/c1-31(2)25-43(63)77-49-38(9)48(33(4)30-73-56-52(70-17)51(69-16)45(64)41(12)76-56)79-54(67)40(11)50(78-44-26-34(5)61(15)29-36(7)74-44)37(8)47(80-55-46(65)42(59-71-18)27-35(6)75-55)32(3)28-58(13,53(66)39(49)10)81-57(68)60(14)19-20-62-21-23-72-24-22-62/h31-41,44-52,55-56,64-65H,19-30H2,1-18H3/b59-42+/t32-,33-,34?,35+,36-,37+,38?,39+,40+,41+,44-,45+,46+,47-,48+,49+,50-,51+,52+,55-,56+,58-/m0/s1
InChIKeyDZBMOVPBRNCWIB-NYCJQVMFSA-N
XLogP4.68
TPSA250.81 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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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Launch Full Analysis

Related Compounds

(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,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-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 90666051
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,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-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 90667079
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-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-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 90667264
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 90668254
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-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-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 90668255
N-[(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-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,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-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-methylacetamide
CID 90665270
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(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-pentoxyimino-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-10-pentoxyimino-oxacyclotetradecan-2-one
CID 90666053
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,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-10-octoxyimino-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-10-octoxyimino-oxacyclotetradecan-2-one
CID 90666054
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 90666226
N-[(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]-3-hydroxy-6-methyloxan-4-yl]-2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,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-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-methylacetamide
CID 90667470
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,7,12,13-tetrahydroxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 90667694
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-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-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 90667696

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 118260920) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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(C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(OC(=O)N(C)CCN3CCOCC3)C[C@@H]2C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The InChIKey is DZBMOVPBRNCWIB-NYCJQVMFSA-N. The full InChI is InChI=1S/C58H102N4O19/c1-31(2)25-43(63)77-49-38(9)48(33(4)30-73-56-52(70-17)51(69-16)45(64)41(12)76-56)79-54(67)40(11)50(78-44-26-34(5)61(15)29-36(7)74-44)37(8)47(80-55-46(65)42(59-71-18)27-35(6)75-55)32(3)28-58(13,53(66)39(49)10)81-57(68)60(14)19-20-62-21-23-72-24-22-62/h31-41,44-52,55-56,64-65H,19-30H2,1-18H3/b59-42+/t32-,33-,34?,35+,36-,37+,38?,39+,40+,41+,44-,45+,46+,47-,48+,49+,50-,51+,52+,55-,56+,58-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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 1159.46 g/mol, XLogP of 4.68, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-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-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-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 118260920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).