[(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate

C31H38O10 — CID 101120265

IUPAC[(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate
SMILESCC(=O)OC1/C2=C/C(=O)OCC34CCC(C)=CC3OC3CC(OC(=O)/C=C\C=C/C1(C(C)O)OCC2)C4(C)C31CO1
InChIInChI=1S/C31H38O10/c1-18-8-11-29-16-36-26(35)14-21-9-12-37-30(19(2)32,27(21)39-20(3)33)10-6-5-7-25(34)41-22-15-24(40-23(29)13-18)31(17-38-31)28(22,29)4/h5-7,10,13-14,19,22-24,27,32H,8-9,11-12,15-17H2,1-4H3/b7-5-,10-6-,21-14+
InChIKeyYFKYOBAFGWNPSA-ARCDBHOCSA-N
MW570.64 g/mol
LogP2.64
Rot. Bonds2

About [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate

[(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate (PubChem CID 101120265) has the molecular formula C31H38O10 and a molecular weight of 570.64 g/mol. Its IUPAC name is [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate.

Molecular Properties

Compound Name[(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate
PubChem CID101120265
Molecular FormulaC31H38O10
Molecular Weight570.64 g/mol
Exact Mass570.25
IUPAC Name[(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate
SMILESCC(=O)OC1/C2=C/C(=O)OCC34CCC(C)=CC3OC3CC(OC(=O)/C=C\C=C/C1(C(C)O)OCC2)C4(C)C31CO1
InChIInChI=1S/C31H38O10/c1-18-8-11-29-16-36-26(35)14-21-9-12-37-30(19(2)32,27(21)39-20(3)33)10-6-5-7-25(34)41-22-15-24(40-23(29)13-18)31(17-38-31)28(22,29)4/h5-7,10,13-14,19,22-24,27,32H,8-9,11-12,15-17H2,1-4H3/b7-5-,10-6-,21-14+
InChIKeyYFKYOBAFGWNPSA-ARCDBHOCSA-N
XLogP2.64
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate?
The IUPAC name of [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate (CID 101120265) is [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate.
What is the SMILES notation for [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate?
The canonical SMILES for [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate is CC(=O)OC1/C2=C/C(=O)OCC34CCC(C)=CC3OC3CC(OC(=O)/C=C\C=C/C1(C(C)O)OCC2)C4(C)C31CO1.
What is the InChIKey of [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate?
The InChIKey is YFKYOBAFGWNPSA-ARCDBHOCSA-N. The full InChI is InChI=1S/C31H38O10/c1-18-8-11-29-16-36-26(35)14-21-9-12-37-30(19(2)32,27(21)39-20(3)33)10-6-5-7-25(34)41-22-15-24(40-23(29)13-18)31(17-38-31)28(22,29)4/h5-7,10,13-14,19,22-24,27,32H,8-9,11-12,15-17H2,1-4H3/b7-5-,10-6-,21-14+.
What are the key properties of [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate?
[(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate has a molecular weight of 570.64 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate is sourced from PubChem (CID 101120265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).