(10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C32H46O8 — CID 11307489

IUPAC(10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILESCCC1OC2(CCC1C)CC1CC(C/C=C(\C)CC(C)/C=C/C=C3\COC4C(O)C(CO)=CC(C(=O)O1)C34O)O2
InChIInChI=1S/C32H46O8/c1-5-27-21(4)11-12-31(40-27)16-25-15-24(39-31)10-9-20(3)13-19(2)7-6-8-23-18-37-29-28(34)22(17-33)14-26(30(35)38-25)32(23,29)36/h6-9,14,19,21,24-29,33-34,36H,5,10-13,15-18H2,1-4H3/b7-6+,20-9+,23-8+
InChIKeyUITYNHBZSXTYGH-VHYGWWPPSA-N
MW558.71 g/mol
LogP3.90
Rot. Bonds2

About (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

(10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 11307489) has the molecular formula C32H46O8 and a molecular weight of 558.71 g/mol. Its IUPAC name is (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

Molecular Properties

Compound Name(10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
PubChem CID11307489
Molecular FormulaC32H46O8
Molecular Weight558.71 g/mol
Exact Mass558.32
IUPAC Name(10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILESCCC1OC2(CCC1C)CC1CC(C/C=C(\C)CC(C)/C=C/C=C3\COC4C(O)C(CO)=CC(C(=O)O1)C34O)O2
InChIInChI=1S/C32H46O8/c1-5-27-21(4)11-12-31(40-27)16-25-15-24(39-31)10-9-20(3)13-19(2)7-6-8-23-18-37-29-28(34)22(17-33)14-26(30(35)38-25)32(23,29)36/h6-9,14,19,21,24-29,33-34,36H,5,10-13,15-18H2,1-4H3/b7-6+,20-9+,23-8+
InChIKeyUITYNHBZSXTYGH-VHYGWWPPSA-N
XLogP3.90
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The IUPAC name of (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 11307489) is (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.
What is the SMILES notation for (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The canonical SMILES for (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CCC1OC2(CCC1C)CC1CC(C/C=C(\C)CC(C)/C=C/C=C3\COC4C(O)C(CO)=CC(C(=O)O1)C34O)O2.
What is the InChIKey of (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The InChIKey is UITYNHBZSXTYGH-VHYGWWPPSA-N. The full InChI is InChI=1S/C32H46O8/c1-5-27-21(4)11-12-31(40-27)16-25-15-24(39-31)10-9-20(3)13-19(2)7-6-8-23-18-37-29-28(34)22(17-33)14-26(30(35)38-25)32(23,29)36/h6-9,14,19,21,24-29,33-34,36H,5,10-13,15-18H2,1-4H3/b7-6+,20-9+,23-8+.
What are the key properties of (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
(10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one has a molecular weight of 558.71 g/mol, XLogP of 3.90, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 11307489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).