[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate

C54H81N5O16 — CID 53327795

About [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate (PubChem CID 53327795) has the molecular formula C54H81N5O16 and a molecular weight of 1056.26 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate
• PubChem CID: 53327795
• Molecular Formula: C54H81N5O16
• Molecular Weight: 1056.26 g/mol
• Exact Mass: 1055.57
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-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(OC)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/C54H81N5O16/c1-16-39-54(10,66)44(62)29(4)41(60)27(2)25-52(8,68-14)45(74-50-42(61)38(59(11)12)23-28(3)70-50)30(5)43(31(6)49(64)72-39)73-40-26-53(9,69-15)46(32(7)71-40)75-51(65)58-57-48(63)34-19-22-36-37(24-34)56-47(55-36)33-17-20-35(67-13)21-18-33/h17-22,24,27-32,38-40,42-46,50,61-62,66H,16,23,25-26H2,1-15H3,(H,55,56)(H,57,63)(H,58,65)/t27-,28-,29+,30+,31-,32+,38+,39-,40+,42-,43+,44-,45-,46+,50+,52-,53-,54-/m1/s1
• InChIKey: AOBYCCMROLRBNI-RFWYIAHLSA-N
• XLogP: 5.07
• TPSA: 268.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1056.26
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate (CID 53327795) is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-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(OC)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,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate?

The InChIKey is AOBYCCMROLRBNI-RFWYIAHLSA-N. The full InChI is InChI=1S/C54H81N5O16/c1-16-39-54(10,66)44(62)29(4)41(60)27(2)25-52(8,68-14)45(74-50-42(61)38(59(11)12)23-28(3)70-50)30(5)43(31(6)49(64)72-39)73-40-26-53(9,69-15)46(32(7)71-40)75-51(65)58-57-48(63)34-19-22-36-37(24-34)56-47(55-36)33-17-20-35(67-13)21-18-33/h17-22,24,27-32,38-40,42-46,50,61-62,66H,16,23,25-26H2,1-15H3,(H,55,56)(H,57,63)(H,58,65)/t27-,28-,29+,30+,31-,32+,38+,39-,40+,42-,43+,44-,45-,46+,50+,52-,53-,54-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate?

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate has a molecular weight of 1056.26 g/mol, XLogP of 5.07, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,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-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]carbamate is sourced from PubChem (CID 53327795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).