[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate

C53H78ClN5O15 — CID 53328353

About [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate (PubChem CID 53328353) has the molecular formula C53H78ClN5O15 and a molecular weight of 1060.68 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate
• PubChem CID: 53328353
• Molecular Formula: C53H78ClN5O15
• Molecular Weight: 1060.68 g/mol
• Exact Mass: 1059.52
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4nc(-c5ccc(Cl)cc5)[nH]c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C53H78ClN5O15/c1-15-38-53(10,66)43(62)28(4)40(60)26(2)24-51(8,67-13)44(73-49-41(61)37(59(11)12)22-27(3)69-49)29(5)42(30(6)48(64)71-38)72-39-25-52(9,68-14)45(31(7)70-39)74-50(65)58-57-47(63)33-18-21-35-36(23-33)56-46(55-35)32-16-19-34(54)20-17-32/h16-21,23,26-31,37-39,41-45,49,61-62,66H,15,22,24-25H2,1-14H3,(H,55,56)(H,57,63)(H,58,65)/t26-,27-,28+,29+,30-,31+,37+,38-,39+,41-,42+,43-,44-,45+,49+,51+,52-,53-/m1/s1
• InChIKey: YWGSQUUZZUKCHY-FZFKSDKYSA-N
• XLogP: 5.72
• TPSA: 258.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.68
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate (CID 53328353) is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4nc(-c5ccc(Cl)cc5)[nH]c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate?

The InChIKey is YWGSQUUZZUKCHY-FZFKSDKYSA-N. The full InChI is InChI=1S/C53H78ClN5O15/c1-15-38-53(10,66)43(62)28(4)40(60)26(2)24-51(8,67-13)44(73-49-41(61)37(59(11)12)22-27(3)69-49)29(5)42(30(6)48(64)71-38)72-39-25-52(9,68-14)45(31(7)70-39)74-50(65)58-57-47(63)33-18-21-35-36(23-33)56-46(55-35)32-16-19-34(54)20-17-32/h16-21,23,26-31,37-39,41-45,49,61-62,66H,15,22,24-25H2,1-14H3,(H,55,56)(H,57,63)(H,58,65)/t26-,27-,28+,29+,30-,31+,37+,38-,39+,41-,42+,43-,44-,45+,49+,51+,52-,53-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate?

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate has a molecular weight of 1060.68 g/mol, XLogP of 5.72, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[2-(4-chlorophenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate is sourced from PubChem (CID 53328353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).