(20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione

C29H34O10 — CID 101307900

IUPAC(20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione
SMILESCC(=O)C12/C=C\C=C/C(=O)OC3CC4OC5C=C(C)CCC5(COC(=O)C5OC5(CCO1)C2O)C3(C)C41CO1
InChIInChI=1S/C29H34O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,18-20,22,24,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5-
InChIKeySJCPVUVBUQDGKN-VXWIUBPCSA-N
MW542.58 g/mol
LogP1.49
Rot. Bonds1

About (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione

(20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione (PubChem CID 101307900) has the molecular formula C29H34O10 and a molecular weight of 542.58 g/mol. Its IUPAC name is (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione.

Molecular Properties

Compound Name(20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione
PubChem CID101307900
Molecular FormulaC29H34O10
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name(20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione
SMILESCC(=O)C12/C=C\C=C/C(=O)OC3CC4OC5C=C(C)CCC5(COC(=O)C5OC5(CCO1)C2O)C3(C)C41CO1
InChIInChI=1S/C29H34O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,18-20,22,24,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5-
InChIKeySJCPVUVBUQDGKN-VXWIUBPCSA-N
XLogP1.49
TPSA133.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione?
The IUPAC name of (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione (CID 101307900) is (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione.
What is the SMILES notation for (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione?
The canonical SMILES for (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione is CC(=O)C12/C=C\C=C/C(=O)OC3CC4OC5C=C(C)CCC5(COC(=O)C5OC5(CCO1)C2O)C3(C)C41CO1.
What is the InChIKey of (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione?
The InChIKey is SJCPVUVBUQDGKN-VXWIUBPCSA-N. The full InChI is InChI=1S/C29H34O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,18-20,22,24,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5-.
What are the key properties of (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione?
(20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione has a molecular weight of 542.58 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione is sourced from PubChem (CID 101307900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).