[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C50H60N4O18 — CID 90965054

IUPAC[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCCn1c([N+](=O)[O-])cnc1C)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C50H60N4O18/c1-26-31(68-43(60)38(57)36(29-16-12-10-13-17-29)52-44(61)72-46(4,5)6)23-50(63)41(70-42(59)30-18-14-11-15-19-30)39-48(9,40(58)37(56)35(26)47(50,7)8)32(22-33-49(39,25-67-33)71-28(3)55)69-45(62)66-21-20-53-27(2)51-24-34(53)54(64)65/h10-19,24,26,31-33,35-36,38-39,41,57,63H,20-23,25H2,1-9H3,(H,52,61)/t26?,31-,32-,33+,35?,36-,38+,39?,41?,48+,49-,50+/m0/s1
InChIKeySCGABNTVPQOJSK-RYNRTLRKSA-N
MW1005.04 g/mol
LogP4.68
Rot. Bonds13

About [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 90965054) has the molecular formula C50H60N4O18 and a molecular weight of 1005.04 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
PubChem CID90965054
Molecular FormulaC50H60N4O18
Molecular Weight1005.04 g/mol
Exact Mass1004.39
IUPAC Name[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCCn1c([N+](=O)[O-])cnc1C)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C50H60N4O18/c1-26-31(68-43(60)38(57)36(29-16-12-10-13-17-29)52-44(61)72-46(4,5)6)23-50(63)41(70-42(59)30-18-14-11-15-19-30)39-48(9,40(58)37(56)35(26)47(50,7)8)32(22-33-49(39,25-67-33)71-28(3)55)69-45(62)66-21-20-53-27(2)51-24-34(53)54(64)65/h10-19,24,26,31-33,35-36,38-39,41,57,63H,20-23,25H2,1-9H3,(H,52,61)/t26?,31-,32-,33+,35?,36-,38+,39?,41?,48+,49-,50+/m0/s1
InChIKeySCGABNTVPQOJSK-RYNRTLRKSA-N
XLogP4.68
TPSA297.55 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.04
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123215167
[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91180070
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91066332
[4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 123337747
[(1S,2S,3R,4S,7R,9S,10S,14R,15S)-4-acetyloxy-1,9-dihydroxy-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]heptadecan-2-yl] benzoate
CID 71732805
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminoacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123158428
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90699939
[(1S,2S,4S,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90907276
[(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90746988
[(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123998892
[(1S,2S,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123261026
[2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate
CID 91588920

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The IUPAC name of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 90965054) is [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCCn1c([N+](=O)[O-])cnc1C)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The InChIKey is SCGABNTVPQOJSK-RYNRTLRKSA-N. The full InChI is InChI=1S/C50H60N4O18/c1-26-31(68-43(60)38(57)36(29-16-12-10-13-17-29)52-44(61)72-46(4,5)6)23-50(63)41(70-42(59)30-18-14-11-15-19-30)39-48(9,40(58)37(56)35(26)47(50,7)8)32(22-33-49(39,25-67-33)71-28(3)55)69-45(62)66-21-20-53-27(2)51-24-34(53)54(64)65/h10-19,24,26,31-33,35-36,38-39,41,57,63H,20-23,25H2,1-9H3,(H,52,61)/t26?,31-,32-,33+,35?,36-,38+,39?,41?,48+,49-,50+/m0/s1.
What are the key properties of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 1005.04 g/mol, XLogP of 4.68, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 90965054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).