[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid

C63H104FN3O22S — CID 172945734

About [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid (PubChem CID 172945734) has the molecular formula C63H104FN3O22S and a molecular weight of 1306.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid
• PubChem CID: 172945734
• Molecular Formula: C63H104FN3O22S
• Molecular Weight: 1306.59 g/mol
• Exact Mass: 1305.68
• IUPAC Name: [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid
• SMILES: 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)NC(C)(C)CCS(=O)(=O)c3ccccc3F)C[C@@H]2C)[C@@H]1O.O=CO
• InChI: InChI=1S/C62H102FN3O20S.CH2O2/c1-32(2)26-46(67)82-52-39(9)51(34(4)31-78-59-55(76-18)54(75-17)48(68)42(12)81-59)84-57(71)41(11)53(83-47-27-35(5)66(16)30-37(7)79-47)38(8)50(85-58-49(69)44(65-77-19)28-36(6)80-58)33(3)29-62(15,56(70)40(52)10)86-60(72)64-61(13,14)24-25-87(73,74)45-23-21-20-22-43(45)63;2-1-3/h20-23,32-42,47-55,58-59,68-69H,24-31H2,1-19H3,(H,64,72);1H,(H,2,3)/b65-44+;/t33-,34-,35?,36+,37-,38+,39-,40+,41+,42+,47-,48+,49+,50-,51+,52+,53-,54+,55+,58-,59+,62-;/m0./s1
• InChIKey: URUFOIQOFMYMDO-HVPQTUPFSA-N
• XLogP: 6.49
• TPSA: 318.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid?

The IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid (CID 172945734) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid.

What is the SMILES notation for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid?

The canonical SMILES for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid 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)NC(C)(C)CCS(=O)(=O)c3ccccc3F)C[C@@H]2C)[C@@H]1O.O=CO.

What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid?

The InChIKey is URUFOIQOFMYMDO-HVPQTUPFSA-N. The full InChI is InChI=1S/C62H102FN3O20S.CH2O2/c1-32(2)26-46(67)82-52-39(9)51(34(4)31-78-59-55(76-18)54(75-17)48(68)42(12)81-59)84-57(71)41(11)53(83-47-27-35(5)66(16)30-37(7)79-47)38(8)50(85-58-49(69)44(65-77-19)28-36(6)80-58)33(3)29-62(15,56(70)40(52)10)86-60(72)64-61(13,14)24-25-87(73,74)45-23-21-20-22-43(45)63;2-1-3/h20-23,32-42,47-55,58-59,68-69H,24-31H2,1-19H3,(H,64,72);1H,(H,2,3)/b65-44+;/t33-,34-,35?,36+,37-,38+,39-,40+,41+,42+,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-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid?

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid has a molecular weight of 1306.59 g/mol, XLogP of 6.49, 20 rotatable bonds, 4 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-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-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;formic acid is sourced from PubChem (CID 172945734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).