[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C71H80N4O17 — CID 139208891

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 139208891) has the molecular formula C71H80N4O17 and a molecular weight of 1261.43 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 139208891
• Molecular Formula: C71H80N4O17
• Molecular Weight: 1261.43 g/mol
• Exact Mass: 1260.55
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)CCCCCCCNC(=O)c4ccc5c(c4)C4(OC5=O)c5ccc(N(C)C)cc5Oc5cc(N(C)C)ccc54)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C71H80N4O17/c1-39-52(37-70(86)62(90-64(83)42-23-17-14-18-24-42)60-68(5,61(81)58(79)56(39)67(70,3)4)53(77)36-54-69(60,38-87-54)91-40(2)76)89-66(85)59(80)57(41-21-15-13-16-22-41)73-55(78)25-19-11-10-12-20-32-72-63(82)43-26-29-46-49(33-43)71(92-65(46)84)47-30-27-44(74(6)7)34-50(47)88-51-35-45(75(8)9)28-31-48(51)71/h13-18,21-24,26-31,33-35,52-54,57-60,62,77,79-80,86H,10-12,19-20,25,32,36-38H2,1-9H3,(H,72,82)(H,73,78)/t52-,53-,54+,57-,58+,59+,60-,62-,68+,69-,70+/m0/s1
• InChIKey: DTVVRVBVZRNLRB-LUADZKLCSA-N
• XLogP: 7.32
• TPSA: 286.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1261.43
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 139208891) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)CCCCCCCNC(=O)c4ccc5c(c4)C4(OC5=O)c5ccc(N(C)C)cc5Oc5cc(N(C)C)ccc54)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is DTVVRVBVZRNLRB-LUADZKLCSA-N. The full InChI is InChI=1S/C71H80N4O17/c1-39-52(37-70(86)62(90-64(83)42-23-17-14-18-24-42)60-68(5,61(81)58(79)56(39)67(70,3)4)53(77)36-54-69(60,38-87-54)91-40(2)76)89-66(85)59(80)57(41-21-15-13-16-22-41)73-55(78)25-19-11-10-12-20-32-72-63(82)43-26-29-46-49(33-43)71(92-65(46)84)47-30-27-44(74(6)7)34-50(47)88-51-35-45(75(8)9)28-31-48(51)71/h13-18,21-24,26-31,33-35,52-54,57-60,62,77,79-80,86H,10-12,19-20,25,32,36-38H2,1-9H3,(H,72,82)(H,73,78)/t52-,53-,54+,57-,58+,59+,60-,62-,68+,69-,70+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1261.43 g/mol, XLogP of 7.32, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[8-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]octanoylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 139208891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).