[(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate

C17H18O9 — CID 73352140

IUPAC[(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@@]2(C)[C@H]3C[C@]4(C)[C@@H](CO[C@@H]5O[C@]12[C@H]4C5=O)C(=O)O3
InChIInChI=1S/C17H18O9/c1-6(18)23-11-13(21)25-16(3)8-4-15(2)7(12(20)24-8)5-22-14-9(19)10(15)17(11,16)26-14/h7-8,10-11,14H,4-5H2,1-3H3/t7-,8+,10-,11+,14+,15+,16-,17+/m0/s1
InChIKeyDDCKNZQHWXBHMN-RPZAFYRJSA-N
MW366.32 g/mol
LogP-0.50
Rot. Bonds1

About [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate

[(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate (PubChem CID 73352140) has the molecular formula C17H18O9 and a molecular weight of 366.32 g/mol. Its IUPAC name is [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate
PubChem CID73352140
Molecular FormulaC17H18O9
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Name[(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@@]2(C)[C@H]3C[C@]4(C)[C@@H](CO[C@@H]5O[C@]12[C@H]4C5=O)C(=O)O3
InChIInChI=1S/C17H18O9/c1-6(18)23-11-13(21)25-16(3)8-4-15(2)7(12(20)24-8)5-22-14-9(19)10(15)17(11,16)26-14/h7-8,10-11,14H,4-5H2,1-3H3/t7-,8+,10-,11+,14+,15+,16-,17+/m0/s1
InChIKeyDDCKNZQHWXBHMN-RPZAFYRJSA-N
XLogP-0.50
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate?
The IUPAC name of [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate (CID 73352140) is [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate.
What is the SMILES notation for [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate?
The canonical SMILES for [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate is CC(=O)O[C@@H]1C(=O)O[C@@]2(C)[C@H]3C[C@]4(C)[C@@H](CO[C@@H]5O[C@]12[C@H]4C5=O)C(=O)O3.
What is the InChIKey of [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate?
The InChIKey is DDCKNZQHWXBHMN-RPZAFYRJSA-N. The full InChI is InChI=1S/C17H18O9/c1-6(18)23-11-13(21)25-16(3)8-4-15(2)7(12(20)24-8)5-22-14-9(19)10(15)17(11,16)26-14/h7-8,10-11,14H,4-5H2,1-3H3/t7-,8+,10-,11+,14+,15+,16-,17+/m0/s1.
What are the key properties of [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate?
[(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate has a molecular weight of 366.32 g/mol, XLogP of -0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate is sourced from PubChem (CID 73352140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).