[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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

C38H56O17 — CID 56935273

IUPAC[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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@]1(O)CO)C3(C)C
InChIInChI=1S/C38H56O17/c1-18-20(48-28(42)52-32(3,4)5)16-38-27(51-31(45)55-38)25-36(14,26(41)24(23(18)35(38,12)13)50-30(44)54-34(9,10)11)21(49-29(43)53-33(6,7)8)15-22(47-19(2)40)37(25,46)17-39/h20-22,24-25,27,39,46H,15-17H2,1-14H3/t20-,21-,22-,24+,25-,27-,36+,37-,38+/m0/s1
InChIKeyJMUYKHZNOZBNQJ-LBOAVCAFSA-N
MW784.85 g/mol
LogP5.23
Rot. Bonds5

About [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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 56935273) has the molecular formula C38H56O17 and a molecular weight of 784.85 g/mol. Its IUPAC name is [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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 CID56935273
Molecular FormulaC38H56O17
Molecular Weight784.85 g/mol
Exact Mass784.35
IUPAC Name[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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@]1(O)CO)C3(C)C
InChIInChI=1S/C38H56O17/c1-18-20(48-28(42)52-32(3,4)5)16-38-27(51-31(45)55-38)25-36(14,26(41)24(23(18)35(38,12)13)50-30(44)54-34(9,10)11)21(49-29(43)53-33(6,7)8)15-22(47-19(2)40)37(25,46)17-39/h20-22,24-25,27,39,46H,15-17H2,1-14H3/t20-,21-,22-,24+,25-,27-,36+,37-,38+/m0/s1
InChIKeyJMUYKHZNOZBNQJ-LBOAVCAFSA-N
XLogP5.23
TPSA225.95 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.85
LogP ≤ 55.23
H-Bond Donors ≤ 52
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,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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

10-Deacetyl-2-debenzoylbaccatin III
CID 443489
Briaexcavatolide Q
CID 10078026
Excavatolide Z
CID 44575301
excavatolide D
CID 44575513
Excavatolide E
CID 44575515
stecholide N
CID 44584464
(7,9-Diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate
CID 73820877
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate
CID 44401455
[2-oxo-2-[[(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3,17-dihydroxy-9,17-bis(hydroxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl]oxy]ethyl] 3-methylbutanoate
CID 172440784
excavatoid M
CID 46211756
excavatoid F
CID 163115157
[(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-7,9-diacetyloxy-2,4,5-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] acetate
CID 25194743

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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 56935273) is [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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@]1(O)CO)C3(C)C.
What is the InChIKey of [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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 JMUYKHZNOZBNQJ-LBOAVCAFSA-N. The full InChI is InChI=1S/C38H56O17/c1-18-20(48-28(42)52-32(3,4)5)16-38-27(51-31(45)55-38)25-36(14,26(41)24(23(18)35(38,12)13)50-30(44)54-34(9,10)11)21(49-29(43)53-33(6,7)8)15-22(47-19(2)40)37(25,46)17-39/h20-22,24-25,27,39,46H,15-17H2,1-14H3/t20-,21-,22-,24+,25-,27-,36+,37-,38+/m0/s1.
What are the key properties of [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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 784.85 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-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 56935273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).