(19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione

C29H40O10 — CID 5477432

IUPAC(19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione
SMILESCC(O)C1/C=C/C=C/C(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C(O)C(C)CCO1)C2(C)C31CO1
InChIInChI=1S/C29H40O10/c1-16-9-12-34-18(17(2)30)7-5-6-8-21(31)37-19-13-20-29(15-36-29)27(19,4)28(14-35-25(33)22(16)32)11-10-26(3)23(39-26)24(28)38-20/h5-8,16-20,22-24,30,32H,9-15H2,1-4H3/b7-5+,8-6-
InChIKeyPOIJHYBEYXGIET-YMBWGVAGSA-N
MW548.63 g/mol
LogP1.60
Rot. Bonds1

About (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione

(19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione (PubChem CID 5477432) has the molecular formula C29H40O10 and a molecular weight of 548.63 g/mol. Its IUPAC name is (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione.

Molecular Properties

Compound Name(19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione
PubChem CID5477432
Molecular FormulaC29H40O10
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC Name(19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione
SMILESCC(O)C1/C=C/C=C/C(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C(O)C(C)CCO1)C2(C)C31CO1
InChIInChI=1S/C29H40O10/c1-16-9-12-34-18(17(2)30)7-5-6-8-21(31)37-19-13-20-29(15-36-29)27(19,4)28(14-35-25(33)22(16)32)11-10-26(3)23(39-26)24(28)38-20/h5-8,16-20,22-24,30,32H,9-15H2,1-4H3/b7-5+,8-6-
InChIKeyPOIJHYBEYXGIET-YMBWGVAGSA-N
XLogP1.60
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione?
The IUPAC name of (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione (CID 5477432) is (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione.
What is the SMILES notation for (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione?
The canonical SMILES for (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione is CC(O)C1/C=C/C=C/C(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C(O)C(C)CCO1)C2(C)C31CO1.
What is the InChIKey of (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione?
The InChIKey is POIJHYBEYXGIET-YMBWGVAGSA-N. The full InChI is InChI=1S/C29H40O10/c1-16-9-12-34-18(17(2)30)7-5-6-8-21(31)37-19-13-20-29(15-36-29)27(19,4)28(14-35-25(33)22(16)32)11-10-26(3)23(39-26)24(28)38-20/h5-8,16-20,22-24,30,32H,9-15H2,1-4H3/b7-5+,8-6-.
What are the key properties of (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione?
(19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione has a molecular weight of 548.63 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione is sourced from PubChem (CID 5477432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).