(1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione

C24H32O6 — CID 18652559

IUPAC(1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione
SMILESC[C@@H]1C=C2C=C[C@@H](C)[C@H]3CCC4C[C@H](CC(=O)O4)OC(=O)C[C@@H](C)C(=O)O[C@@H](C1)[C@H]23
InChIInChI=1S/C24H32O6/c1-13-8-16-5-4-14(2)19-7-6-17-11-18(12-22(26)28-17)29-21(25)10-15(3)24(27)30-20(9-13)23(16)19/h4-5,8,13-15,17-20,23H,6-7,9-12H2,1-3H3/t13-,14-,15-,17?,18-,19-,20+,23-/m1/s1
InChIKeyZVQNCUXKGIAESH-KJYNJGGGSA-N
MW416.51 g/mol
LogP3.74
Rot. Bonds

About (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione

(1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione (PubChem CID 18652559) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione.

Molecular Properties

Compound Name(1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione
PubChem CID18652559
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione
SMILESC[C@@H]1C=C2C=C[C@@H](C)[C@H]3CCC4C[C@H](CC(=O)O4)OC(=O)C[C@@H](C)C(=O)O[C@@H](C1)[C@H]23
InChIInChI=1S/C24H32O6/c1-13-8-16-5-4-14(2)19-7-6-17-11-18(12-22(26)28-17)29-21(25)10-15(3)24(27)30-20(9-13)23(16)19/h4-5,8,13-15,17-20,23H,6-7,9-12H2,1-3H3/t13-,14-,15-,17?,18-,19-,20+,23-/m1/s1
InChIKeyZVQNCUXKGIAESH-KJYNJGGGSA-N
XLogP3.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione?
The IUPAC name of (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione (CID 18652559) is (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione.
What is the SMILES notation for (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione?
The canonical SMILES for (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione is C[C@@H]1C=C2C=C[C@@H](C)[C@H]3CCC4C[C@H](CC(=O)O4)OC(=O)C[C@@H](C)C(=O)O[C@@H](C1)[C@H]23.
What is the InChIKey of (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione?
The InChIKey is ZVQNCUXKGIAESH-KJYNJGGGSA-N. The full InChI is InChI=1S/C24H32O6/c1-13-8-16-5-4-14(2)19-7-6-17-11-18(12-22(26)28-17)29-21(25)10-15(3)24(27)30-20(9-13)23(16)19/h4-5,8,13-15,17-20,23H,6-7,9-12H2,1-3H3/t13-,14-,15-,17?,18-,19-,20+,23-/m1/s1.
What are the key properties of (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione?
(1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione has a molecular weight of 416.51 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,12R,15S,17S,22R,23S)-12,17,22-trimethyl-5,9,14-trioxatetracyclo[13.7.1.14,8.019,23]tetracosa-18,20-diene-6,10,13-trione is sourced from PubChem (CID 18652559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).