[(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate

C60H67NO17 — CID 58451655

IUPAC[(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)OCc3ccccc3)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)OCc4ccccc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(CC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C60H67NO17/c1-35-43(74-52(66)49(76-55(69)72-33-38-23-15-10-16-24-38)47(40-27-19-12-20-28-40)61-53(67)78-56(3,4)5)31-60(70)41(29-42(63)39-25-17-11-18-26-39)50-58(8,44(64)30-45-59(50,34-73-45)77-36(2)62)51(65)48(46(35)57(60,6)7)75-54(68)71-32-37-21-13-9-14-22-37/h9-28,41,43-45,47-50,64,70H,29-34H2,1-8H3,(H,61,67)/t41?,43-,44-,45+,47-,48+,49+,50?,58+,59-,60+/m0/s1
InChIKeyOZTVSJJQBGQYEJ-JYKVTQPISA-N
MW1074.19 g/mol
LogP8.65
Rot. Bonds15

About [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate

[(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate (PubChem CID 58451655) has the molecular formula C60H67NO17 and a molecular weight of 1074.19 g/mol. Its IUPAC name is [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate.

Molecular Properties

Compound Name[(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate
PubChem CID58451655
Molecular FormulaC60H67NO17
Molecular Weight1074.19 g/mol
Exact Mass1073.44
IUPAC Name[(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)OCc3ccccc3)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)OCc4ccccc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(CC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C60H67NO17/c1-35-43(74-52(66)49(76-55(69)72-33-38-23-15-10-16-24-38)47(40-27-19-12-20-28-40)61-53(67)78-56(3,4)5)31-60(70)41(29-42(63)39-25-17-11-18-26-39)50-58(8,44(64)30-45-59(50,34-73-45)77-36(2)62)51(65)48(46(35)57(60,6)7)75-54(68)71-32-37-21-13-9-14-22-37/h9-28,41,43-45,47-50,64,70H,29-34H2,1-8H3,(H,61,67)/t41?,43-,44-,45+,47-,48+,49+,50?,58+,59-,60+/m0/s1
InChIKeyOZTVSJJQBGQYEJ-JYKVTQPISA-N
XLogP8.65
TPSA245.82 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.19
LogP ≤ 58.65
H-Bond Donors ≤ 53
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 [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate with MolForge

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Related Compounds

4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 159463750
[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 176855626
[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate
CID 70899416
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate
CID 24867080
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157298424
[(1S,2R,4R,7R,9S,10S,12R,15R)-4-acetyloxy-15-[(2S,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 140512016
4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 159463749
[(1S,2R,3S,7S,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenoxy)carbonyloxy-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 156663370
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-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-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91325304
[(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
[(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,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118970755

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate?
The IUPAC name of [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate (CID 58451655) is [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate.
What is the SMILES notation for [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate?
The canonical SMILES for [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)OCc3ccccc3)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)OCc4ccccc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(CC(=O)c4ccccc4)C12)C3(C)C.
What is the InChIKey of [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate?
The InChIKey is OZTVSJJQBGQYEJ-JYKVTQPISA-N. The full InChI is InChI=1S/C60H67NO17/c1-35-43(74-52(66)49(76-55(69)72-33-38-23-15-10-16-24-38)47(40-27-19-12-20-28-40)61-53(67)78-56(3,4)5)31-60(70)41(29-42(63)39-25-17-11-18-26-39)50-58(8,44(64)30-45-59(50,34-73-45)77-36(2)62)51(65)48(46(35)57(60,6)7)75-54(68)71-32-37-21-13-9-14-22-37/h9-28,41,43-45,47-50,64,70H,29-34H2,1-8H3,(H,61,67)/t41?,43-,44-,45+,47-,48+,49+,50?,58+,59-,60+/m0/s1.
What are the key properties of [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate?
[(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate has a molecular weight of 1074.19 g/mol, XLogP of 8.65, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-12-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxycarbonyloxypropanoate is sourced from PubChem (CID 58451655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).