(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

C29H38O8 — CID 22836902

IUPAC(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
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@@H]([C@@H](C)O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIInChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-/t20-,21+,22-,23-,24-,27-,28-,29+/m1/s1
InChIKeyKEEQQEKLEZRLDS-MJIAACLBSA-N
MW514.62 g/mol
LogP3.34
Rot. Bonds1

About (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

(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 (PubChem CID 22836902) has the molecular formula C29H38O8 and a molecular weight of 514.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22836902
Molecular FormulaC29H38O8
Molecular Weight514.62 g/mol
Exact Mass514.26
IUPAC Name(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
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@@H]([C@@H](C)O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIInChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-/t20-,21+,22-,23-,24-,27-,28-,29+/m1/s1
InChIKeyKEEQQEKLEZRLDS-MJIAACLBSA-N
XLogP3.34
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,12E,18E,20Z,25S,26S)-17-(1-hydroxyethyl)-13,25-dimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-5-carboxylic acid
CID 163339286
(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
(18E,20E)-12-hydroxy-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
CID 5367922
(1R,3R,8R,12S,13R,17R,18Z,20Z,24R,25S,26S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
CID 23376566
(1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26S)-12-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
CID 73352797
(1R,3R,8R,12S,13R,17R,24R,25S,26S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
CID 162991012
(18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
CID 6284019
(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
(1R,3R,8R,17R,24S,25S,26S,27R)-27-hydroxy-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 162894886
[(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate
CID 42619352

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@@H]([C@@H](C)O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1.
What is the InChIKey of (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?
The InChIKey is KEEQQEKLEZRLDS-MJIAACLBSA-N. The full InChI is InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-/t20-,21+,22-,23-,24-,27-,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.62 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22836902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).