[(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate

C37H54O16 — CID 101479621

IUPAC[(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(=O)OC(C)(C)C)[C@@]2(C)C(=O)[C@H](OC(=O)OC(C)(C)C)C3=C(C)[C@@H](OC(=O)OC(C)(C)C)C[C@]4(OC(=O)O[C@H]4[C@@H]2[C@@H]1O)C3(C)C
InChIInChI=1S/C37H54O16/c1-17-20(46-28(41)50-32(3,4)5)16-37-27(49-31(44)53-37)23-24(39)19(45-18(2)38)15-21(47-29(42)51-33(6,7)8)36(23,14)26(40)25(22(17)35(37,12)13)48-30(43)52-34(9,10)11/h19-21,23-25,27,39H,15-16H2,1-14H3/t19-,20-,21-,23-,24+,25+,27-,36+,37+/m0/s1
InChIKeyNPNGQMXSKSTGEI-UZEWVWNDSA-N
MW754.82 g/mol
LogP5.87
Rot. Bonds4

About [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate

[(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate (PubChem CID 101479621) has the molecular formula C37H54O16 and a molecular weight of 754.82 g/mol. Its IUPAC name is [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate
PubChem CID101479621
Molecular FormulaC37H54O16
Molecular Weight754.82 g/mol
Exact Mass754.34
IUPAC Name[(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(=O)OC(C)(C)C)[C@@]2(C)C(=O)[C@H](OC(=O)OC(C)(C)C)C3=C(C)[C@@H](OC(=O)OC(C)(C)C)C[C@]4(OC(=O)O[C@H]4[C@@H]2[C@@H]1O)C3(C)C
InChIInChI=1S/C37H54O16/c1-17-20(46-28(41)50-32(3,4)5)16-37-27(49-31(44)53-37)23-24(39)19(45-18(2)38)15-21(47-29(42)51-33(6,7)8)36(23,14)26(40)25(22(17)35(37,12)13)48-30(43)52-34(9,10)11/h19-21,23-25,27,39H,15-16H2,1-14H3/t19-,20-,21-,23-,24+,25+,27-,36+,37+/m0/s1
InChIKeyNPNGQMXSKSTGEI-UZEWVWNDSA-N
XLogP5.87
TPSA205.72 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.82
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate with MolForge

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Related Compounds

[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 10886996
[(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
CID 10146935
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
CID 10510244
[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
CID 59904694
[(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate
CID 143634555
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 44544241
(1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
CID 166448491
3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,8S,9R,10S,12S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 71315538
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 18390859
[(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate
CID 22836755
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 59070150
[(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate
CID 140513571

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate?
The IUPAC name of [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate (CID 101479621) is [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate.
What is the SMILES notation for [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate?
The canonical SMILES for [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate is CC(=O)O[C@H]1C[C@H](OC(=O)OC(C)(C)C)[C@@]2(C)C(=O)[C@H](OC(=O)OC(C)(C)C)C3=C(C)[C@@H](OC(=O)OC(C)(C)C)C[C@]4(OC(=O)O[C@H]4[C@@H]2[C@@H]1O)C3(C)C.
What is the InChIKey of [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate?
The InChIKey is NPNGQMXSKSTGEI-UZEWVWNDSA-N. The full InChI is InChI=1S/C37H54O16/c1-17-20(46-28(41)50-32(3,4)5)16-37-27(49-31(44)53-37)23-24(39)19(45-18(2)38)15-21(47-29(42)51-33(6,7)8)36(23,14)26(40)25(22(17)35(37,12)13)48-30(43)52-34(9,10)11/h19-21,23-25,27,39H,15-16H2,1-14H3/t19-,20-,21-,23-,24+,25+,27-,36+,37+/m0/s1.
What are the key properties of [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate?
[(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate has a molecular weight of 754.82 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate is sourced from PubChem (CID 101479621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).