[(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate

C34H56O14 — CID 132501519

IUPAC[(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H]1O)O[C@@H]3COC(C)=O
InChIInChI=1S/C34H56O14/c1-21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(37)47-31-25(20-43-23(3)36)46-33(30(41)29(31)40)48-32-28(39)27(38)24(19-42-22(2)35)45-34(32)44-21/h4-5,21,24-25,27-34,38-41H,6-20H2,1-3H3/b5-4-/t21?,24-,25-,27-,28+,29-,30-,31-,32-,33+,34+/m1/s1
InChIKeyOGTXYHUVJIPSDT-KFURJTEGSA-N
MW688.81 g/mol
LogP2.35
Rot. Bonds4

About [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate

[(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate (PubChem CID 132501519) has the molecular formula C34H56O14 and a molecular weight of 688.81 g/mol. Its IUPAC name is [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate
PubChem CID132501519
Molecular FormulaC34H56O14
Molecular Weight688.81 g/mol
Exact Mass688.37
IUPAC Name[(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H]1O)O[C@@H]3COC(C)=O
InChIInChI=1S/C34H56O14/c1-21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(37)47-31-25(20-43-23(3)36)46-33(30(41)29(31)40)48-32-28(39)27(38)24(19-42-22(2)35)45-34(32)44-21/h4-5,21,24-25,27-34,38-41H,6-20H2,1-3H3/b5-4-/t21?,24-,25-,27-,28+,29-,30-,31-,32-,33+,34+/m1/s1
InChIKeyOGTXYHUVJIPSDT-KFURJTEGSA-N
XLogP2.35
TPSA196.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate?
The IUPAC name of [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate (CID 132501519) is [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate?
The canonical SMILES for [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H]1O)O[C@@H]3COC(C)=O.
What is the InChIKey of [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate?
The InChIKey is OGTXYHUVJIPSDT-KFURJTEGSA-N. The full InChI is InChI=1S/C34H56O14/c1-21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(37)47-31-25(20-43-23(3)36)46-33(30(41)29(31)40)48-32-28(39)27(38)24(19-42-22(2)35)45-34(32)44-21/h4-5,21,24-25,27-34,38-41H,6-20H2,1-3H3/b5-4-/t21?,24-,25-,27-,28+,29-,30-,31-,32-,33+,34+/m1/s1.
What are the key properties of [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate?
[(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate has a molecular weight of 688.81 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate is sourced from PubChem (CID 132501519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).