[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C47H61NO17 — CID 86345565

IUPAC[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCOCCO[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC)[C@@H](NC(=O)OCCO)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OCCO
InChIInChI=1S/C47H61NO17/c1-27-31(63-42(54)37(58-7)35(29-14-10-8-11-15-29)48-43(55)61-21-19-50)25-47(56)40(64-41(53)30-16-12-9-13-17-30)38-45(5,39(52)36(60-23-22-57-6)34(27)44(47,3)4)32(59-20-18-49)24-33-46(38,26-62-33)65-28(2)51/h8-17,31-33,35-38,40,49-50,56H,18-26H2,1-7H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38?,40?,45+,46-,47+/m0/s1
InChIKeyIOCKZNLBPPCAAY-LUSCOLARSA-N
MW911.99 g/mol
LogP2.79
Rot. Bonds18

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 86345565) has the molecular formula C47H61NO17 and a molecular weight of 911.99 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID86345565
Molecular FormulaC47H61NO17
Molecular Weight911.99 g/mol
Exact Mass911.39
IUPAC Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCOCCO[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC)[C@@H](NC(=O)OCCO)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OCCO
InChIInChI=1S/C47H61NO17/c1-27-31(63-42(54)37(58-7)35(29-14-10-8-11-15-29)48-43(55)61-21-19-50)25-47(56)40(64-41(53)30-16-12-9-13-17-30)38-45(5,39(52)36(60-23-22-57-6)34(27)44(47,3)4)32(59-20-18-49)24-33-46(38,26-62-33)65-28(2)51/h8-17,31-33,35-38,40,49-50,56H,18-26H2,1-7H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38?,40?,45+,46-,47+/m0/s1
InChIKeyIOCKZNLBPPCAAY-LUSCOLARSA-N
XLogP2.79
TPSA241.14 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.99
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-12-(2-hydroxyethoxy)-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 86345762
[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159853180
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 86345526
[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158681328
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10876685
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 12020485
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 156596640
[(1S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 134694677
[(1R,2S,3S,4R,7S,9R,10S,12S,15S)-4-acetyloxy-1-hydroxy-15-[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124929094
2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]acetic acid
CID 126635602
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[(2R)-2-amino-4-methylpentanoyl]oxy-15-[(2R,3S)-2-[(2S)-2-amino-4-methylpentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 46194399
[(1S,2S,4S,9S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 89429244

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 86345565) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COCCO[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC)[C@@H](NC(=O)OCCO)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OCCO.
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-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 IOCKZNLBPPCAAY-LUSCOLARSA-N. The full InChI is InChI=1S/C47H61NO17/c1-27-31(63-42(54)37(58-7)35(29-14-10-8-11-15-29)48-43(55)61-21-19-50)25-47(56)40(64-41(53)30-16-12-9-13-17-30)38-45(5,39(52)36(60-23-22-57-6)34(27)44(47,3)4)32(59-20-18-49)24-33-46(38,26-62-33)65-28(2)51/h8-17,31-33,35-38,40,49-50,56H,18-26H2,1-7H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38?,40?,45+,46-,47+/m0/s1.
What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-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 911.99 g/mol, XLogP of 2.79, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-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 86345565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).