[(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate

C45H49NO13 — CID 10819190

About [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate

[(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate (PubChem CID 10819190) has the molecular formula C45H49NO13 and a molecular weight of 811.88 g/mol. Its IUPAC name is [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate
• PubChem CID: 10819190
• Molecular Formula: C45H49NO13
• Molecular Weight: 811.88 g/mol
• Exact Mass: 811.32
• IUPAC Name: [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C[C@@]34O[C@]3(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]21)C4(C)C
• InChI: InChI=1S/C45H49NO13/c1-25(47)58-43-24-55-31(43)21-29(48)41(4)30(49)22-45-40(2,3)44(54,36(35(41)43)57-38(52)28-19-13-8-14-20-28)23-32(42(45,5)59-45)56-39(53)34(50)33(26-15-9-6-10-16-26)46-37(51)27-17-11-7-12-18-27/h6-20,29,31-36,48,50,54H,21-24H2,1-5H3,(H,46,51)/t29-,31+,32-,33-,34+,35-,36-,41-,42+,43-,44+,45-/m0/s1
• InChIKey: CEEIVDUPVIRIRZ-RBCSZUSOSA-N
• XLogP: 3.41
• TPSA: 207.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.88
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate?

The IUPAC name of [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate (CID 10819190) is [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate.

What is the SMILES notation for [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate?

The canonical SMILES for [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C[C@@]34O[C@]3(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]21)C4(C)C.

What is the InChIKey of [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate?

The InChIKey is CEEIVDUPVIRIRZ-RBCSZUSOSA-N. The full InChI is InChI=1S/C45H49NO13/c1-25(47)58-43-24-55-31(43)21-29(48)41(4)30(49)22-45-40(2,3)44(54,36(35(41)43)57-38(52)28-19-13-8-14-20-28)23-32(42(45,5)59-45)56-39(53)34(50)33(26-15-9-6-10-16-26)46-37(51)27-17-11-7-12-18-27/h6-20,29,31-36,48,50,54H,21-24H2,1-5H3,(H,46,51)/t29-,31+,32-,33-,34+,35-,36-,41-,42+,43-,44+,45-/m0/s1.

What are the key properties of [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate?

[(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate has a molecular weight of 811.88 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5S,7R,10S,11R,12S,13S,15S,16R)-10-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5,13-dihydroxy-4,16,18,18-tetramethyl-3-oxo-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate is sourced from PubChem (CID 10819190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).