[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C42H54N2O15S — CID 10079312

IUPAC[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3cscn3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C
InChIInChI=1S/C42H54N2O15S/c1-20-25(56-36(51)30(48)29(24-17-60-19-43-24)44-37(52)59-38(4,5)6)16-42(53)34(57-35(50)23-13-11-10-12-14-23)32-40(9,26(47)15-27-41(32,18-54-27)58-22(3)46)33(49)31(55-21(2)45)28(20)39(42,7)8/h10-14,17,19,25-27,29-34,47-49,53H,15-16,18H2,1-9H3,(H,44,52)/t25-,26-,27+,29-,30+,31+,32-,33-,34-,40+,41-,42+/m0/s1
InChIKeyNAJDUOJFCFDREW-XDCHMQROSA-N
MW858.96 g/mol
LogP3.08
Rot. Bonds9

About [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 10079312) has the molecular formula C42H54N2O15S and a molecular weight of 858.96 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-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,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID10079312
Molecular FormulaC42H54N2O15S
Molecular Weight858.96 g/mol
Exact Mass858.32
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3cscn3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C
InChIInChI=1S/C42H54N2O15S/c1-20-25(56-36(51)30(48)29(24-17-60-19-43-24)44-37(52)59-38(4,5)6)16-42(53)34(57-35(50)23-13-11-10-12-14-23)32-40(9,26(47)15-27-41(32,18-54-27)58-22(3)46)33(49)31(55-21(2)45)28(20)39(42,7)8/h10-14,17,19,25-27,29-34,47-49,53H,15-16,18H2,1-9H3,(H,44,52)/t25-,26-,27+,29-,30+,31+,32-,33-,34-,40+,41-,42+/m0/s1
InChIKeyNAJDUOJFCFDREW-XDCHMQROSA-N
XLogP3.08
TPSA246.57 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.96
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 59110927
[(10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59953792
[(1S,3S,4S,7S,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163085700
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 123228771
[(1S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-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 118424892
[(1S,2S,3R,4R,7R,9S,10R,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3R)-2-hydroxy-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 124937999
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-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 59871199
[(1S,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-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 59048606
[(1R,4S,10S)-4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-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 71296866
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-4-methoxybutanoyl]oxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10010675
[(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 89234321
[4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-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;hydrate
CID 22339897

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-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,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 10079312) is [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-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,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-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,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3cscn3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is NAJDUOJFCFDREW-XDCHMQROSA-N. The full InChI is InChI=1S/C42H54N2O15S/c1-20-25(56-36(51)30(48)29(24-17-60-19-43-24)44-37(52)59-38(4,5)6)16-42(53)34(57-35(50)23-13-11-10-12-14-23)32-40(9,26(47)15-27-41(32,18-54-27)58-22(3)46)33(49)31(55-21(2)45)28(20)39(42,7)8/h10-14,17,19,25-27,29-34,47-49,53H,15-16,18H2,1-9H3,(H,44,52)/t25-,26-,27+,29-,30+,31+,32-,33-,34-,40+,41-,42+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 858.96 g/mol, XLogP of 3.08, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 10079312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).