[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

C45H57NO16 — CID 46886791

About [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (PubChem CID 46886791) has the molecular formula C45H57NO16 and a molecular weight of 867.94 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• PubChem CID: 46886791
• Molecular Formula: C45H57NO16
• Molecular Weight: 867.94 g/mol
• Exact Mass: 867.37
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• SMILES: CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C(C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C45H57NO16/c1-12-28(49)57-32-29-22(4)31(58-38(53)30(50)25(18-21(2)3)46-39(54)41(6,7)8)35-45(42(29,9)10,62-40(55)60-35)36(59-37(52)24-16-14-13-15-17-24)33-43(11,34(32)51)26(48)19-27-44(33,20-56-27)61-23(5)47/h13-18,25-27,30-33,35-36,48,50H,12,19-20H2,1-11H3,(H,46,54)/t25-,26-,27+,30+,31+,32+,33-,35-,36-,43+,44-,45+/m0/s1
• InChIKey: TYJAKWRMXFDIMC-CMSCENNKSA-N
• XLogP: 3.60
• TPSA: 236.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.94
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (CID 46886791) is [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C(C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The InChIKey is TYJAKWRMXFDIMC-CMSCENNKSA-N. The full InChI is InChI=1S/C45H57NO16/c1-12-28(49)57-32-29-22(4)31(58-38(53)30(50)25(18-21(2)3)46-39(54)41(6,7)8)35-45(42(29,9)10,62-40(55)60-35)36(59-37(52)24-16-14-13-15-17-24)33-43(11,34(32)51)26(48)19-27-44(33,20-56-27)61-23(5)47/h13-18,25-27,30-33,35-36,48,50H,12,19-20H2,1-11H3,(H,46,54)/t25-,26-,27+,30+,31+,32+,33-,35-,36-,43+,44-,45+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate has a molecular weight of 867.94 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-5-methylhex-4-enoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-12-propanoyloxy-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is sourced from PubChem (CID 46886791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).