[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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

C62H103N3O18 — CID 90082134

IUPAC[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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(CC(C)(C)C)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H](C(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)NCc3ccccc3)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C62H103N3O18/c1-33(2)25-46(66)79-52-40(9)51(35(4)31-75-59-55(73-18)54(72-17)48(67)43(12)78-59)81-57(70)42(11)53(80-47-26-36(5)65(30-38(7)76-47)32-61(13,14)15)39(8)50(82-58-49(68)45(64-74-19)27-37(6)77-58)34(3)28-62(16,56(69)41(52)10)83-60(71)63-29-44-23-21-20-22-24-44/h20-24,33-43,47-55,58-59,67-68H,25-32H2,1-19H3,(H,63,71)/t34-,35?,36?,37+,38-,39+,40-,41+,42+,43+,47-,48+,49+,50-,51+,52+,53-,54+,55+,58-,59+,62-/m0/s1
InChIKeyNWJOVKJJFJNBAQ-VHRRQWHFSA-N
MW1178.51 g/mol
LogP7.62
Rot. Bonds18

About [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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 90082134) has the molecular formula C62H103N3O18 and a molecular weight of 1178.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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 CID90082134
Molecular FormulaC62H103N3O18
Molecular Weight1178.51 g/mol
Exact Mass1177.72
IUPAC Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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(CC(C)(C)C)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H](C(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)NCc3ccccc3)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C62H103N3O18/c1-33(2)25-46(66)79-52-40(9)51(35(4)31-75-59-55(73-18)54(72-17)48(67)43(12)78-59)81-57(70)42(11)53(80-47-26-36(5)65(30-38(7)76-47)32-61(13,14)15)39(8)50(82-58-49(68)45(64-74-19)27-37(6)77-58)34(3)28-62(16,56(69)41(52)10)83-60(71)63-29-44-23-21-20-22-24-44/h20-24,33-43,47-55,58-59,67-68H,25-32H2,1-19H3,(H,63,71)/t34-,35?,36?,37+,38-,39+,40-,41+,42+,43+,47-,48+,49+,50-,51+,52+,53-,54+,55+,58-,59+,62-/m0/s1
InChIKeyNWJOVKJJFJNBAQ-VHRRQWHFSA-N
XLogP7.62
TPSA247.13 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.51
LogP ≤ 57.62
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-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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 90082134) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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(CC(C)(C)C)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H](C(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)NCc3ccccc3)C[C@@H]2C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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 NWJOVKJJFJNBAQ-VHRRQWHFSA-N. The full InChI is InChI=1S/C62H103N3O18/c1-33(2)25-46(66)79-52-40(9)51(35(4)31-75-59-55(73-18)54(72-17)48(67)43(12)78-59)81-57(70)42(11)53(80-47-26-36(5)65(30-38(7)76-47)32-61(13,14)15)39(8)50(82-58-49(68)45(64-74-19)27-37(6)77-58)34(3)28-62(16,56(69)41(52)10)83-60(71)63-29-44-23-21-20-22-24-44/h20-24,33-43,47-55,58-59,67-68H,25-32H2,1-19H3,(H,63,71)/t34-,35?,36?,37+,38-,39+,40-,41+,42+,43+,47-,48+,49+,50-,51+,52+,53-,54+,55+,58-,59+,62-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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 1178.51 g/mol, XLogP of 7.62, 18 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-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[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 90082134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).