[(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate

C41H47NO18 — CID 102445578

About [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate

[(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate (PubChem CID 102445578) has the molecular formula C41H47NO18 and a molecular weight of 841.82 g/mol. Its IUPAC name is [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate
• PubChem CID: 102445578
• Molecular Formula: C41H47NO18
• Molecular Weight: 841.82 g/mol
• Exact Mass: 841.28
• IUPAC Name: [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate
• SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O
• InChI: InChI=1S/C41H47NO18/c1-20(43)53-19-40-32(56-22(3)45)28(47)31-39(7,52)41(40)30(58-34(48)24-12-9-8-10-13-24)27(29(55-21(2)44)33(40)57-23(4)46)38(6,60-41)18-54-35(49)25-14-11-17-42-26(25)15-16-37(5,51)36(50)59-31/h8-14,17,27-33,47,51-52H,15-16,18-19H2,1-7H3/t27-,28+,29-,30-,31+,32+,33-,37+,38+,39+,40+,41+/m1/s1
• InChIKey: MRHSFVTUCIDQFV-PBBMERAISA-N
• XLogP: 0.70
• TPSA: 266.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.82
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
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,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate?

The IUPAC name of [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate (CID 102445578) is [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate.

What is the SMILES notation for [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate?

The canonical SMILES for [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate is CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O.

What is the InChIKey of [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate?

The InChIKey is MRHSFVTUCIDQFV-PBBMERAISA-N. The full InChI is InChI=1S/C41H47NO18/c1-20(43)53-19-40-32(56-22(3)45)28(47)31-39(7,52)41(40)30(58-34(48)24-12-9-8-10-13-24)27(29(55-21(2)44)33(40)57-23(4)46)38(6,60-41)18-54-35(49)25-14-11-17-42-26(25)15-16-37(5,51)36(50)59-31/h8-14,17,27-33,47,51-52H,15-16,18-19H2,1-7H3/t27-,28+,29-,30-,31+,32+,33-,37+,38+,39+,40+,41+/m1/s1.

What are the key properties of [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate?

[(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate has a molecular weight of 841.82 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate is sourced from PubChem (CID 102445578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).