[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate

C47H57NO15 — CID 71681366

IUPAC[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate
SMILESC=C1C(=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C47H57NO15/c1-24-31(52)22-33(58-26(3)49)46(11)35(24)39(59-27(4)50)47(45(9,10)57)23-32(25(2)34(47)38(40(46)60-28(5)51)62-41(54)30-20-16-13-17-21-30)61-42(55)37(53)36(29-18-14-12-15-19-29)48-43(56)63-44(6,7)8/h12-21,32-33,35-40,53,57H,1,22-23H2,2-11H3,(H,48,56)/t32-,33-,35-,36-,37+,38+,39-,40-,46+,47-/m0/s1
InChIKeyHNEGFQLKJGWBNH-ORMWVESRSA-N
MW875.96 g/mol
LogP5.19
Rot. Bonds11

About [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate

[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate (PubChem CID 71681366) has the molecular formula C47H57NO15 and a molecular weight of 875.96 g/mol. Its IUPAC name is [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate
PubChem CID71681366
Molecular FormulaC47H57NO15
Molecular Weight875.96 g/mol
Exact Mass875.37
IUPAC Name[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate
SMILESC=C1C(=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C47H57NO15/c1-24-31(52)22-33(58-26(3)49)46(11)35(24)39(59-27(4)50)47(45(9,10)57)23-32(25(2)34(47)38(40(46)60-28(5)51)62-41(54)30-20-16-13-17-21-30)61-42(55)37(53)36(29-18-14-12-15-19-29)48-43(56)63-44(6,7)8/h12-21,32-33,35-40,53,57H,1,22-23H2,2-11H3,(H,48,56)/t32-,33-,35-,36-,37+,38+,39-,40-,46+,47-/m0/s1
InChIKeyHNEGFQLKJGWBNH-ORMWVESRSA-N
XLogP5.19
TPSA227.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.96
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate?
The IUPAC name of [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate (CID 71681366) is [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate.
What is the SMILES notation for [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate?
The canonical SMILES for [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate is C=C1C(=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate?
The InChIKey is HNEGFQLKJGWBNH-ORMWVESRSA-N. The full InChI is InChI=1S/C47H57NO15/c1-24-31(52)22-33(58-26(3)49)46(11)35(24)39(59-27(4)50)47(45(9,10)57)23-32(25(2)34(47)38(40(46)60-28(5)51)62-41(54)30-20-16-13-17-21-30)61-42(55)37(53)36(29-18-14-12-15-19-29)48-43(56)63-44(6,7)8/h12-21,32-33,35-40,53,57H,1,22-23H2,2-11H3,(H,48,56)/t32-,33-,35-,36-,37+,38+,39-,40-,46+,47-/m0/s1.
What are the key properties of [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate?
[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate has a molecular weight of 875.96 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate is sourced from PubChem (CID 71681366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).