[(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate

C50H73N7O12 — CID 140703088

About [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate

[(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate (PubChem CID 140703088) has the molecular formula C50H73N7O12 and a molecular weight of 964.17 g/mol. Its IUPAC name is [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 140703088
• Molecular Formula: C50H73N7O12
• Molecular Weight: 964.17 g/mol
• Exact Mass: 963.53
• IUPAC Name: [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@@H](O)C(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C50H73N7O12/c1-11-38-50(7)43(57(48(63)69-50)23-16-15-22-56-27-36(53-54-56)34-20-17-21-35(51)24-34)32(5)52-26-29(2)25-49(6,64-10)44(30(3)40(58)31(4)45(61)67-38)68-47-42(60)39(55(8)9)41(59)37(66-47)28-65-46(62)33-18-13-12-14-19-33/h12-14,17-21,24,27,29-32,37-39,41-44,47,52,59-60H,11,15-16,22-23,25-26,28,51H2,1-10H3/t29-,30+,31-,32-,37?,38-,39?,41-,42?,43-,44-,47+,49-,50-/m1/s1
• InChIKey: MHDIWWJNGHCBID-GURYJLJESA-N
• XLogP: 4.09
• TPSA: 239.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.17
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate (CID 140703088) is [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@@H](O)C(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.

What is the InChIKey of [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate?

The InChIKey is MHDIWWJNGHCBID-GURYJLJESA-N. The full InChI is InChI=1S/C50H73N7O12/c1-11-38-50(7)43(57(48(63)69-50)23-16-15-22-56-27-36(53-54-56)34-20-17-21-35(51)24-34)32(5)52-26-29(2)25-49(6,64-10)44(30(3)40(58)31(4)45(61)67-38)68-47-42(60)39(55(8)9)41(59)37(66-47)28-65-46(62)33-18-13-12-14-19-33/h12-14,17-21,24,27,29-32,37-39,41-44,47,52,59-60H,11,15-16,22-23,25-26,28,51H2,1-10H3/t29-,30+,31-,32-,37?,38-,39?,41-,42?,43-,44-,47+,49-,50-/m1/s1.

What are the key properties of [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate?

[(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 964.17 g/mol, XLogP of 4.09, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 140703088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).