[(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate

C32H40O12 — CID 163046158

IUPAC[(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4C[C@@H]5O[C@]56[C@H]([C@H](O)C(=O)[C@]5(C)[C@@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@H]3O[C@]21O
InChIInChI=1S/C32H40O12/c1-14-9-22(41-15(2)33)32(38)27(40-14)42-19-10-17-11-21-31(44-21)25(28(17,3)12-20(19)43-32)24(35)26(36)29(4)18(7-8-30(29,31)37)16-5-6-23(34)39-13-16/h5-6,13-14,17-22,24-25,27,35,37-38H,7-12H2,1-4H3/t14-,17-,18-,19-,20-,21+,22+,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1
InChIKeySAZZQCDDXVHODK-WYRVCNOVSA-N
MW616.66 g/mol
LogP1.31
Rot. Bonds2

About [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate

[(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate (PubChem CID 163046158) has the molecular formula C32H40O12 and a molecular weight of 616.66 g/mol. Its IUPAC name is [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate
PubChem CID163046158
Molecular FormulaC32H40O12
Molecular Weight616.66 g/mol
Exact Mass616.25
IUPAC Name[(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4C[C@@H]5O[C@]56[C@H]([C@H](O)C(=O)[C@]5(C)[C@@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@H]3O[C@]21O
InChIInChI=1S/C32H40O12/c1-14-9-22(41-15(2)33)32(38)27(40-14)42-19-10-17-11-21-31(44-21)25(28(17,3)12-20(19)43-32)24(35)26(36)29(4)18(7-8-30(29,31)37)16-5-6-23(34)39-13-16/h5-6,13-14,17-22,24-25,27,35,37-38H,7-12H2,1-4H3/t14-,17-,18-,19-,20-,21+,22+,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1
InChIKeySAZZQCDDXVHODK-WYRVCNOVSA-N
XLogP1.31
TPSA174.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate?
The IUPAC name of [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate (CID 163046158) is [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate?
The canonical SMILES for [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4C[C@@H]5O[C@]56[C@H]([C@H](O)C(=O)[C@]5(C)[C@@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@H]3O[C@]21O.
What is the InChIKey of [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate?
The InChIKey is SAZZQCDDXVHODK-WYRVCNOVSA-N. The full InChI is InChI=1S/C32H40O12/c1-14-9-22(41-15(2)33)32(38)27(40-14)42-19-10-17-11-21-31(44-21)25(28(17,3)12-20(19)43-32)24(35)26(36)29(4)18(7-8-30(29,31)37)16-5-6-23(34)39-13-16/h5-6,13-14,17-22,24-25,27,35,37-38H,7-12H2,1-4H3/t14-,17-,18-,19-,20-,21+,22+,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1.
What are the key properties of [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate?
[(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate has a molecular weight of 616.66 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate is sourced from PubChem (CID 163046158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).