[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate

C66H101NO13Si3 — CID 11297810

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate
SMILESC=CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3CC=C)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O[Si](CC)(CC)CC)[C@@]3(C)C(=O)[C@H](O[Si](CC)(CC)CC)C(=C1C)C2(C)C
InChIInChI=1S/C66H101NO13Si3/c1-19-27-28-32-40-52(69)67-54(47-37-30-29-31-38-47)56(79-81(17,18)62(11,12)13)61(72)75-49-42-66(73)59(76-60(71)48-39-34-33-36-46(48)35-20-2)57-64(16,58(70)55(53(44(49)9)63(66,14)15)80-83(24-6,25-7)26-8)50(78-82(21-3,22-4)23-5)41-51-65(57,43-74-51)77-45(10)68/h19-20,29-31,33-34,36-39,49-51,54-57,59,73H,1-2,21-28,32,35,40-43H2,3-18H3,(H,67,69)/t49-,50-,51+,54-,55+,56+,57-,59-,64+,65-,66+/m0/s1
InChIKeyCUPQTCYVDLSQIP-WDJZUDMVSA-N
MW1200.79 g/mol
LogP13.41
Rot. Bonds27

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate (PubChem CID 11297810) has the molecular formula C66H101NO13Si3 and a molecular weight of 1200.79 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate
PubChem CID11297810
Molecular FormulaC66H101NO13Si3
Molecular Weight1200.79 g/mol
Exact Mass1199.66
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate
SMILESC=CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3CC=C)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O[Si](CC)(CC)CC)[C@@]3(C)C(=O)[C@H](O[Si](CC)(CC)CC)C(=C1C)C2(C)C
InChIInChI=1S/C66H101NO13Si3/c1-19-27-28-32-40-52(69)67-54(47-37-30-29-31-38-47)56(79-81(17,18)62(11,12)13)61(72)75-49-42-66(73)59(76-60(71)48-39-34-33-36-46(48)35-20-2)57-64(16,58(70)55(53(44(49)9)63(66,14)15)80-83(24-6,25-7)26-8)50(78-82(21-3,22-4)23-5)41-51-65(57,43-74-51)77-45(10)68/h19-20,29-31,33-34,36-39,49-51,54-57,59,73H,1-2,21-28,32,35,40-43H2,3-18H3,(H,67,69)/t49-,50-,51+,54-,55+,56+,57-,59-,64+,65-,66+/m0/s1
InChIKeyCUPQTCYVDLSQIP-WDJZUDMVSA-N
XLogP13.41
TPSA182.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.79
LogP ≤ 513.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(heptanoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] hexanoate
CID 10876922
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hexanoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 24905831
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11967592
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2,3-difluorobenzoate
CID 10677709
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3,5-dichlorobenzoate
CID 10820115
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2,5-difluorobenzoate
CID 10772564
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-hydroxybenzoate
CID 10606164
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate
CID 10701422
[(1S,2S,3R,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(5-oxopentanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59927493
[(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-15-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 174063909
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 140541411
[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] imidazole-1-carboxylate;[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;deuterio(iodo)methane
CID 159759337

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate (CID 11297810) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate is C=CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3CC=C)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O[Si](CC)(CC)CC)[C@@]3(C)C(=O)[C@H](O[Si](CC)(CC)CC)C(=C1C)C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate?
The InChIKey is CUPQTCYVDLSQIP-WDJZUDMVSA-N. The full InChI is InChI=1S/C66H101NO13Si3/c1-19-27-28-32-40-52(69)67-54(47-37-30-29-31-38-47)56(79-81(17,18)62(11,12)13)61(72)75-49-42-66(73)59(76-60(71)48-39-34-33-36-46(48)35-20-2)57-64(16,58(70)55(53(44(49)9)63(66,14)15)80-83(24-6,25-7)26-8)50(78-82(21-3,22-4)23-5)41-51-65(57,43-74-51)77-45(10)68/h19-20,29-31,33-34,36-39,49-51,54-57,59,73H,1-2,21-28,32,35,40-43H2,3-18H3,(H,67,69)/t49-,50-,51+,54-,55+,56+,57-,59-,64+,65-,66+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate has a molecular weight of 1200.79 g/mol, XLogP of 13.41, 27 rotatable bonds, 2 hydrogen bond donors, and 13 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)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hept-6-enoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-prop-2-enylbenzoate is sourced from PubChem (CID 11297810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).