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

C27H32O9 — CID 22524987

IUPAC(1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-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(CO)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIInChI=1S/C27H32O9/c1-17-7-9-26-15-33-24(31)12-18(14-28)8-10-32-22(29)5-3-4-6-23(30)36-19-13-21(35-20(26)11-17)27(16-34-27)25(19,26)2/h3-6,11-12,19-21,28H,7-10,13-16H2,1-2H3/b5-3-,6-4-,18-12+/t19-,20-,21-,25-,26-,27+/m1/s1
InChIKeyOQVXFAVSMVQTMH-CVUHZTBISA-N
MW500.54 g/mol
LogP2.09
Rot. Bonds1

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

(1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione (PubChem CID 22524987) has the molecular formula C27H32O9 and a molecular weight of 500.54 g/mol. Its IUPAC name is (1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione.

Molecular Properties

Compound Name(1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
PubChem CID22524987
Molecular FormulaC27H32O9
Molecular Weight500.54 g/mol
Exact Mass500.20
IUPAC Name(1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-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(CO)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIInChI=1S/C27H32O9/c1-17-7-9-26-15-33-24(31)12-18(14-28)8-10-32-22(29)5-3-4-6-23(30)36-19-13-21(35-20(26)11-17)27(16-34-27)25(19,26)2/h3-6,11-12,19-21,28H,7-10,13-16H2,1-2H3/b5-3-,6-4-,18-12+/t19-,20-,21-,25-,26-,27+/m1/s1
InChIKeyOQVXFAVSMVQTMH-CVUHZTBISA-N
XLogP2.09
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 52.09
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,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione with MolForge

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Related Compounds

(1R,3R,8R,12E,18E,20E,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
CID 91809636
(1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
CID 172897935
CID 171369791
CID 171369791
(1R,3S,8R,12E,17R,18R,19E,21Z,25R,26S,27S)-18-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione
CID 163020790
(3R,8R,12E,17R,18E,20E,24R,25S,26S)-17-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
CID 163187743
(1R,3R,8R,12Z,17S,18Z,20Z,24R,25S,26S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
CID 22836902
(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
(1R,3R,8R,12S,13R,20Z,24R,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 171123441
(18E,20Z)-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 5369716
(1R,3R,8R,12Z,19Z,21Z,25R,26S)-14-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione
CID 6450461
(1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione
CID 162901769
(2Z,4Z,8R,9S,10S,11R,13R,18R,22Z)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21,26-trione
CID 18293504

Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione?
The IUPAC name of (1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione (CID 22524987) is (1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione.
What is the SMILES notation for (1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione?
The canonical SMILES for (1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-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(CO)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1.
What is the InChIKey of (1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione?
The InChIKey is OQVXFAVSMVQTMH-CVUHZTBISA-N. The full InChI is InChI=1S/C27H32O9/c1-17-7-9-26-15-33-24(31)12-18(14-28)8-10-32-22(29)5-3-4-6-23(30)36-19-13-21(35-20(26)11-17)27(16-34-27)25(19,26)2/h3-6,11-12,19-21,28H,7-10,13-16H2,1-2H3/b5-3-,6-4-,18-12+/t19-,20-,21-,25-,26-,27+/m1/s1.
What are the key properties of (1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione?
(1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione has a molecular weight of 500.54 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione is sourced from PubChem (CID 22524987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).