[(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate

C45H54N2O13 — CID 10676931

About [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate

[(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate (PubChem CID 10676931) has the molecular formula C45H54N2O13 and a molecular weight of 830.93 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate
• PubChem CID: 10676931
• Molecular Formula: C45H54N2O13
• Molecular Weight: 830.93 g/mol
• Exact Mass: 830.36
• IUPAC Name: [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)C1C2(C)C
• InChI: InChI=1S/C45H54N2O13/c1-24-29(58-39(53)33(50)32(27-16-12-10-13-17-27)46-40(54)47-41(4,5)6)22-45(55)37(59-38(52)28-18-14-11-15-19-28)35-43(9,21-20-30-44(35,23-56-30)60-26(3)49)36(51)34(57-25(2)48)31(24)42(45,7)8/h10-21,30-35,37,50,55H,22-23H2,1-9H3,(H2,46,47,54)/t30-,31?,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1
• InChIKey: UGMGZVWMZLMAAP-DJCGJPQVSA-N
• XLogP: 4.41
• TPSA: 213.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.93
LogP ≤ 5	4.41
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate (CID 10676931) is [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)C1C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate?

The InChIKey is UGMGZVWMZLMAAP-DJCGJPQVSA-N. The full InChI is InChI=1S/C45H54N2O13/c1-24-29(58-39(53)33(50)32(27-16-12-10-13-17-27)46-40(54)47-41(4,5)6)22-45(55)37(59-38(52)28-18-14-11-15-19-28)35-43(9,21-20-30-44(35,23-56-30)60-26(3)49)36(51)34(57-25(2)48)31(24)42(45,7)8/h10-21,30-35,37,50,55H,22-23H2,1-9H3,(H2,46,47,54)/t30-,31?,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate?

[(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate has a molecular weight of 830.93 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-2-yl] benzoate is sourced from PubChem (CID 10676931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).