[(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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

C51H68N2O13Si — CID 10605888

IUPAC[(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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
SMILESCC[Si](CC)(CC)O[C@@H](C(=O)OC1=C(C)C2[C@@H](OC(C)=O)C(=O)[C@]3(C)C=C[C@H]4OC[C@@]4(OC(C)=O)C3C(OC(=O)c3ccccc3)[C@](O)(C1)C2(C)C)[C@@H](N[14C](=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C51H68N2O13Si/c1-13-67(14-2,15-3)66-40(38(33-22-18-16-19-23-33)52-46(59)53-47(7,8)9)45(58)63-35-28-51(60)43(64-44(57)34-24-20-17-21-25-34)41-49(12,27-26-36-50(41,29-61-36)65-32(6)55)42(56)39(62-31(5)54)37(30(35)4)48(51,10)11/h16-27,36-41,43,60H,13-15,28-29H2,1-12H3,(H2,52,53,59)/t36-,37?,38+,39-,40-,41?,43?,49-,50+,51-/m1/s1/i46+2
InChIKeyJBYRKRABYXAXEH-BCQGIHRPSA-N
MW947.18 g/mol
LogP7.44
Rot. Bonds14

About [(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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 10605888) has the molecular formula C51H68N2O13Si and a molecular weight of 947.18 g/mol. Its IUPAC name is [(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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 CID10605888
Molecular FormulaC51H68N2O13Si
Molecular Weight947.18 g/mol
Exact Mass946.45
IUPAC Name[(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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
SMILESCC[Si](CC)(CC)O[C@@H](C(=O)OC1=C(C)C2[C@@H](OC(C)=O)C(=O)[C@]3(C)C=C[C@H]4OC[C@@]4(OC(C)=O)C3C(OC(=O)c3ccccc3)[C@](O)(C1)C2(C)C)[C@@H](N[14C](=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C51H68N2O13Si/c1-13-67(14-2,15-3)66-40(38(33-22-18-16-19-23-33)52-46(59)53-47(7,8)9)45(58)63-35-28-51(60)43(64-44(57)34-24-20-17-21-25-34)41-49(12,27-26-36-50(41,29-61-36)65-32(6)55)42(56)39(62-31(5)54)37(30(35)4)48(51,10)11/h16-27,36-41,43,60H,13-15,28-29H2,1-12H3,(H2,52,53,59)/t36-,37?,38+,39-,40-,41?,43?,49-,50+,51-/m1/s1/i46+2
InChIKeyJBYRKRABYXAXEH-BCQGIHRPSA-N
XLogP7.44
TPSA202.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.18
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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 10605888) is [(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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[Si](CC)(CC)O[C@@H](C(=O)OC1=C(C)C2[C@@H](OC(C)=O)C(=O)[C@]3(C)C=C[C@H]4OC[C@@]4(OC(C)=O)C3C(OC(=O)c3ccccc3)[C@](O)(C1)C2(C)C)[C@@H](N[14C](=O)NC(C)(C)C)c1ccccc1.
What is the InChIKey of [(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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 JBYRKRABYXAXEH-BCQGIHRPSA-N. The full InChI is InChI=1S/C51H68N2O13Si/c1-13-67(14-2,15-3)66-40(38(33-22-18-16-19-23-33)52-46(59)53-47(7,8)9)45(58)63-35-28-51(60)43(64-44(57)34-24-20-17-21-25-34)41-49(12,27-26-36-50(41,29-61-36)65-32(6)55)42(56)39(62-31(5)54)37(30(35)4)48(51,10)11/h16-27,36-41,43,60H,13-15,28-29H2,1-12H3,(H2,52,53,59)/t36-,37?,38+,39-,40-,41?,43?,49-,50+,51-/m1/s1/i46+2.
What are the key properties of [(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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 947.18 g/mol, XLogP of 7.44, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-3-phenyl-2-triethylsilyloxypropanoyl]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 10605888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).