(1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione

C27H34O9 — CID 5352025

IUPAC(1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
SMILESCC1=C[C@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIInChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18+,19-,20-,23+,25-,26-,27+/m1/s1
InChIKeyNLUGUZJQJYVUHS-PHHWCKOQSA-N
MW502.56 g/mol
LogP2.17
Rot. Bonds

About (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione

(1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione (PubChem CID 5352025) has the molecular formula C27H34O9 and a molecular weight of 502.56 g/mol. Its IUPAC name is (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione.

Molecular Properties

Compound Name(1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
PubChem CID5352025
Molecular FormulaC27H34O9
Molecular Weight502.56 g/mol
Exact Mass502.22
IUPAC Name(1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
SMILESCC1=C[C@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIInChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18+,19-,20-,23+,25-,26-,27+/m1/s1
InChIKeyNLUGUZJQJYVUHS-PHHWCKOQSA-N
XLogP2.17
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione?
The IUPAC name of (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione (CID 5352025) is (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione.
What is the SMILES notation for (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione?
The canonical SMILES for (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione is CC1=C[C@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1.
What is the InChIKey of (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione?
The InChIKey is NLUGUZJQJYVUHS-PHHWCKOQSA-N. The full InChI is InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18+,19-,20-,23+,25-,26-,27+/m1/s1.
What are the key properties of (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione?
(1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione has a molecular weight of 502.56 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione is sourced from PubChem (CID 5352025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).