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

C53H93N3O18 — CID 123735323

About [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,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)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 123735323) has the molecular formula C53H93N3O18 and a molecular weight of 1060.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,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)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
• PubChem CID: 123735323
• Molecular Formula: C53H93N3O18
• Molecular Weight: 1060.33 g/mol
• Exact Mass: 1059.65
• IUPAC Name: [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
• SMILES: CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@H](C)N(C)C[C@H](C)O3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(NO)C3=O)[C@@H](C)C[C@](C)(OC(=O)NC(C)C)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC
• InChI: InChI=1S/C53H93N3O18/c1-25(2)19-38(57)70-44-33(11)43(28(6)24-66-51-47(65-18)46(64-17)40(58)36(14)69-51)72-49(61)35(13)45(71-39-20-29(7)56(16)23-31(9)67-39)32(10)42(73-50-41(59)37(55-63)21-30(8)68-50)27(5)22-53(15,48(60)34(44)12)74-52(62)54-26(3)4/h25-37,39-40,42-47,50-51,55,58,63H,19-24H2,1-18H3,(H,54,62)/t27-,28-,29-,30+,31-,32+,33-,34+,35+,36+,37?,39-,40+,42-,43+,44+,45-,46+,47+,50-,51+,53-/m0/s1
• InChIKey: KICWBDNKQRSHKN-MOJWRTDYSA-N
• XLogP: 4.97
• TPSA: 254.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.33
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,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)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 123735323) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,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)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,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)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate is CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@H](C)N(C)C[C@H](C)O3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(NO)C3=O)[C@@H](C)C[C@](C)(OC(=O)NC(C)C)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC.

What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?

The InChIKey is KICWBDNKQRSHKN-MOJWRTDYSA-N. The full InChI is InChI=1S/C53H93N3O18/c1-25(2)19-38(57)70-44-33(11)43(28(6)24-66-51-47(65-18)46(64-17)40(58)36(14)69-51)72-49(61)35(13)45(71-39-20-29(7)56(16)23-31(9)67-39)32(10)42(73-50-41(59)37(55-63)21-30(8)68-50)27(5)22-53(15,48(60)34(44)12)74-52(62)54-26(3)4/h25-37,39-40,42-47,50-51,55,58,63H,19-24H2,1-18H3,(H,54,62)/t27-,28-,29-,30+,31-,32+,33-,34+,35+,36+,37?,39-,40+,42-,43+,44+,45-,46+,47+,50-,51+,53-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,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)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 1060.33 g/mol, XLogP of 4.97, 16 rotatable bonds, 4 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)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 123735323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).