[(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate

C41H53NO13 — CID 10876444

About [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate

[(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate (PubChem CID 10876444) has the molecular formula C41H53NO13 and a molecular weight of 767.87 g/mol. Its IUPAC name is [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate
• PubChem CID: 10876444
• Molecular Formula: C41H53NO13
• Molecular Weight: 767.87 g/mol
• Exact Mass: 767.35
• IUPAC Name: [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate
• SMILES: CC(=O)O[C@]12CO[C@H]1C[C@@H](O)[C@]1(C)C(=O)[C@H](O)C3=C(C)[C@H]4C[C@](O)([C@H](OC(=O)CCC/C=C\CCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]21)C3(C)C
• InChI: InChI=1S/C41H53NO13/c1-22-25-20-41(51)36(34-39(5,35(49)32(47)30(22)38(41,3)4)26(44)19-27-40(34,21-52-27)55-23(2)43)54-29(46)18-14-9-7-6-8-13-17-28(45)42-31(33(48)37(50)53-25)24-15-11-10-12-16-24/h6-7,10-12,15-16,25-27,31-34,36,44,47-48,51H,8-9,13-14,17-21H2,1-5H3,(H,42,45)/b7-6-/t25-,26-,27+,31+,32-,33-,34-,36-,39+,40-,41+/m1/s1
• InChIKey: VSGIQEJTAIMTML-KTTNRBBESA-N
• XLogP: 2.45
• TPSA: 215.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.87
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate?

The IUPAC name of [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate (CID 10876444) is [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate.

What is the SMILES notation for [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate?

The canonical SMILES for [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate is CC(=O)O[C@]12CO[C@H]1C[C@@H](O)[C@]1(C)C(=O)[C@H](O)C3=C(C)[C@H]4C[C@](O)([C@H](OC(=O)CCC/C=C\CCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]21)C3(C)C.

What is the InChIKey of [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate?

The InChIKey is VSGIQEJTAIMTML-KTTNRBBESA-N. The full InChI is InChI=1S/C41H53NO13/c1-22-25-20-41(51)36(34-39(5,35(49)32(47)30(22)38(41,3)4)26(44)19-27-40(34,21-52-27)55-23(2)43)54-29(46)18-14-9-7-6-8-13-17-28(45)42-31(33(48)37(50)53-25)24-15-11-10-12-16-24/h6-7,10-12,15-16,25-27,31-34,36,44,47-48,51H,8-9,13-14,17-21H2,1-5H3,(H,42,45)/b7-6-/t25-,26-,27+,31+,32-,33-,34-,36-,39+,40-,41+/m1/s1.

What are the key properties of [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate?

[(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate has a molecular weight of 767.87 g/mol, XLogP of 2.45, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate is sourced from PubChem (CID 10876444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).