methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate

C54H58N2O8 — CID 10843286

IUPACmethyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1Cc2cc(C)cc(c2O)Cc2cc(C)cc(c2O)CN([C@@H](Cc2ccccc2)C(=O)OC)Cc2cc(C)cc(c2O)Cc2cc(C)cc(c2O)C1
InChIInChI=1S/C54H58N2O8/c1-33-17-39-27-40-18-34(2)22-45(50(40)58)31-56(48(54(62)64-6)26-38-15-11-8-12-16-38)32-46-24-36(4)20-42(52(46)60)28-41-19-35(3)23-44(51(41)59)30-55(29-43(21-33)49(39)57)47(53(61)63-5)25-37-13-9-7-10-14-37/h7-24,47-48,57-60H,25-32H2,1-6H3/t47-,48-/m0/s1
InChIKeyFWFGPBOUDJRJJW-CRKOEVGVSA-N
MW863.06 g/mol
LogP8.81
Rot. Bonds8

About methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate

methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate (PubChem CID 10843286) has the molecular formula C54H58N2O8 and a molecular weight of 863.06 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate
PubChem CID10843286
Molecular FormulaC54H58N2O8
Molecular Weight863.06 g/mol
Exact Mass862.42
IUPAC Namemethyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1Cc2cc(C)cc(c2O)Cc2cc(C)cc(c2O)CN([C@@H](Cc2ccccc2)C(=O)OC)Cc2cc(C)cc(c2O)Cc2cc(C)cc(c2O)C1
InChIInChI=1S/C54H58N2O8/c1-33-17-39-27-40-18-34(2)22-45(50(40)58)31-56(48(54(62)64-6)26-38-15-11-8-12-16-38)32-46-24-36(4)20-42(52(46)60)28-41-19-35(3)23-44(51(41)59)30-55(29-43(21-33)49(39)57)47(53(61)63-5)25-37-13-9-7-10-14-37/h7-24,47-48,57-60H,25-32H2,1-6H3/t47-,48-/m0/s1
InChIKeyFWFGPBOUDJRJJW-CRKOEVGVSA-N
XLogP8.81
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.06
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate (CID 10843286) is methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate is COC(=O)[C@H](Cc1ccccc1)N1Cc2cc(C)cc(c2O)Cc2cc(C)cc(c2O)CN([C@@H](Cc2ccccc2)C(=O)OC)Cc2cc(C)cc(c2O)Cc2cc(C)cc(c2O)C1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate?
The InChIKey is FWFGPBOUDJRJJW-CRKOEVGVSA-N. The full InChI is InChI=1S/C54H58N2O8/c1-33-17-39-27-40-18-34(2)22-45(50(40)58)31-56(48(54(62)64-6)26-38-15-11-8-12-16-38)32-46-24-36(4)20-42(52(46)60)28-41-19-35(3)23-44(51(41)59)30-55(29-43(21-33)49(39)57)47(53(61)63-5)25-37-13-9-7-10-14-37/h7-24,47-48,57-60H,25-32H2,1-6H3/t47-,48-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate?
methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate has a molecular weight of 863.06 g/mol, XLogP of 8.81, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate is sourced from PubChem (CID 10843286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).