[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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

C56H63N3O16S — CID 155636520

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(C)(C#N)C(CS)C(N)=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C56H63N3O16S/c1-30-37(72-51(68)44(73-40(63)23-24-53(6,28-57)36(27-76)48(58)65)42(33-17-11-8-12-18-33)59-49(66)34-19-13-9-14-20-34)26-56(69)47(74-50(67)35-21-15-10-16-22-35)45-54(7,38(62)25-39-55(45,29-70-39)75-32(3)61)46(64)43(71-31(2)60)41(30)52(56,4)5/h8-22,36-39,42-45,47,62,69,76H,23-27,29H2,1-7H3,(H2,58,65)(H,59,66)/t36?,37-,38-,39+,42-,43+,44+,45-,47-,53?,54+,55-,56+/m0/s1
InChIKeyXMMSIGCATZOUEF-RLLCVAGHSA-N
MW1066.19 g/mol
LogP4.63
Rot. Bonds17

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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 (PubChem CID 155636520) has the molecular formula C56H63N3O16S and a molecular weight of 1066.19 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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
PubChem CID155636520
Molecular FormulaC56H63N3O16S
Molecular Weight1066.19 g/mol
Exact Mass1065.39
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(C)(C#N)C(CS)C(N)=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C56H63N3O16S/c1-30-37(72-51(68)44(73-40(63)23-24-53(6,28-57)36(27-76)48(58)65)42(33-17-11-8-12-18-33)59-49(66)34-19-13-9-14-20-34)26-56(69)47(74-50(67)35-21-15-10-16-22-35)45-54(7,38(62)25-39-55(45,29-70-39)75-32(3)61)46(64)43(71-31(2)60)41(30)52(56,4)5/h8-22,36-39,42-45,47,62,69,76H,23-27,29H2,1-7H3,(H2,58,65)(H,59,66)/t36?,37-,38-,39+,42-,43+,44+,45-,47-,53?,54+,55-,56+/m0/s1
InChIKeyXMMSIGCATZOUEF-RLLCVAGHSA-N
XLogP4.63
TPSA294.24 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.19
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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 with MolForge

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Related Compounds

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(4-amino-4-oxobutanoyl)oxy-3-benzamido-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 10123949
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(3-aminopropanoyloxy)-3-benzamido-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 14060335
[(1S,2S,4S,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(4-oxopentanoyloxy)-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 58019736
[4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-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 123898613
[(1S,2S,3R,4S,7R,9R,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-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 163046750
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(2-methoxyacetyl)oxy-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 10011046
6-O-[1-benzamido-3-[[(10S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-ethenyl hexanedioate
CID 59961321
[(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
2-[2-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-2-oxoethoxy]acetic acid
CID 10418448
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-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 10056654
[(1S,2R,3S,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-[(2-methylpropan-2-yl)oxy]-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 121459554
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(5-oxohexanoylamino)acetyl]oxy-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 90131453

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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 155636520) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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 is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(C)(C#N)C(CS)C(N)=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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?
The InChIKey is XMMSIGCATZOUEF-RLLCVAGHSA-N. The full InChI is InChI=1S/C56H63N3O16S/c1-30-37(72-51(68)44(73-40(63)23-24-53(6,28-57)36(27-76)48(58)65)42(33-17-11-8-12-18-33)59-49(66)34-19-13-9-14-20-34)26-56(69)47(74-50(67)35-21-15-10-16-22-35)45-54(7,38(62)25-39-55(45,29-70-39)75-32(3)61)46(64)43(71-31(2)60)41(30)52(56,4)5/h8-22,36-39,42-45,47,62,69,76H,23-27,29H2,1-7H3,(H2,58,65)(H,59,66)/t36?,37-,38-,39+,42-,43+,44+,45-,47-,53?,54+,55-,56+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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 has a molecular weight of 1066.19 g/mol, XLogP of 4.63, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[6-amino-4-cyano-4-methyl-6-oxo-5-(sulfanylmethyl)hexanoyl]oxy-3-benzamido-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 is sourced from PubChem (CID 155636520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).