[(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate

C41H45NO18 — CID 131675972

About [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate

[(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate (PubChem CID 131675972) has the molecular formula C41H45NO18 and a molecular weight of 839.80 g/mol. Its IUPAC name is [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
• PubChem CID: 131675972
• Molecular Formula: C41H45NO18
• Molecular Weight: 839.80 g/mol
• Exact Mass: 839.26
• IUPAC Name: [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
• SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)C3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O
• InChI: InChI=1S/C41H45NO18/c1-20(43)53-19-40-31(56-22(3)45)28(47)27-30(55-21(2)44)41(40)39(7,52)32(29(33(40)57-23(4)46)58-34(48)24-12-9-8-10-13-24)59-36(50)37(5,51)16-15-26-25(14-11-17-42-26)35(49)54-18-38(27,6)60-41/h8-14,17,27,29-33,51-52H,15-16,18-19H2,1-7H3/t27?,29-,30+,31+,32-,33-,37+,38-,39-,40+,41-/m0/s1
• InChIKey: WLMGYTNCKLQIDI-KPSDSMJBSA-N
• XLogP: 0.91
• TPSA: 263.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.80
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate?

The IUPAC name of [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate (CID 131675972) is [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate.

What is the SMILES notation for [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate?

The canonical SMILES for [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate is CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)C3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O.

What is the InChIKey of [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate?

The InChIKey is WLMGYTNCKLQIDI-KPSDSMJBSA-N. The full InChI is InChI=1S/C41H45NO18/c1-20(43)53-19-40-31(56-22(3)45)28(47)27-30(55-21(2)44)41(40)39(7,52)32(29(33(40)57-23(4)46)58-34(48)24-12-9-8-10-13-24)59-36(50)37(5,51)16-15-26-25(14-11-17-42-26)35(49)54-18-38(27,6)60-41/h8-14,17,27,29-33,51-52H,15-16,18-19H2,1-7H3/t27?,29-,30+,31+,32-,33-,37+,38-,39-,40+,41-/m0/s1.

What are the key properties of [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate?

[(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate has a molecular weight of 839.80 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,15R,18S,19R,20R,21S,22S,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate is sourced from PubChem (CID 131675972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).