(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

C29H36O10 — CID 163339286

IUPAC(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
SMILESC/C1=C\C(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2CC(OC(=O)/C=C\C=C\C(C(C)O)OCC1)[C@@]3(C)[C@]21CO1
InChIInChI=1S/C29H36O10/c1-17-9-11-35-20(18(2)30)6-4-5-7-24(31)39-21-14-23-29(16-37-29)27(21,3)28(15-36-25(32)12-17)10-8-19(26(33)34)13-22(28)38-23/h4-7,12-13,18,20-23,30H,8-11,14-16H2,1-3H3,(H,33,34)/b6-4+,7-5-,17-12+/t18?,20?,21?,22-,23-,27-,28-,29+/m1/s1
InChIKeyAUDNYEHCZOOEAQ-BKIXQUENSA-N
MW544.60 g/mol
LogP2.41
Rot. Bonds2

About (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

(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 (PubChem CID 163339286) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163339286
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name(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
SMILESC/C1=C\C(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2CC(OC(=O)/C=C\C=C\C(C(C)O)OCC1)[C@@]3(C)[C@]21CO1
InChIInChI=1S/C29H36O10/c1-17-9-11-35-20(18(2)30)6-4-5-7-24(31)39-21-14-23-29(16-37-29)27(21,3)28(15-36-25(32)12-17)10-8-19(26(33)34)13-22(28)38-23/h4-7,12-13,18,20-23,30H,8-11,14-16H2,1-3H3,(H,33,34)/b6-4+,7-5-,17-12+/t18?,20?,21?,22-,23-,27-,28-,29+/m1/s1
InChIKeyAUDNYEHCZOOEAQ-BKIXQUENSA-N
XLogP2.41
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C\C(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2CC(OC(=O)/C=C\C=C\C(C(C)O)OCC1)[C@@]3(C)[C@]21CO1.
What is the InChIKey of (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?
The InChIKey is AUDNYEHCZOOEAQ-BKIXQUENSA-N. The full InChI is InChI=1S/C29H36O10/c1-17-9-11-35-20(18(2)30)6-4-5-7-24(31)39-21-14-23-29(16-37-29)27(21,3)28(15-36-25(32)12-17)10-8-19(26(33)34)13-22(28)38-23/h4-7,12-13,18,20-23,30H,8-11,14-16H2,1-3H3,(H,33,34)/b6-4+,7-5-,17-12+/t18?,20?,21?,22-,23-,27-,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.60 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163339286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).