(4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione

C32H40O7 — CID 163187344

IUPAC(4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione
SMILESCC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\C(=O)Oc4c(O)c(C)cc(c43)C(=O)O1)O2
InChIInChI=1S/C32H40O7/c1-6-26-20(4)12-13-32(39-26)17-23-16-22(38-32)11-10-19(3)14-18(2)8-7-9-24-27-25(31(35)36-23)15-21(5)28(33)29(27)37-30(24)34/h7-10,15,18,20,22-23,26,33H,6,11-14,16-17H2,1-5H3/b8-7+,19-10+,24-9-/t18-,20-,22+,23-,26+,32+/m0/s1
InChIKeyGJGIJDGGPGXLMB-ALDZJQCRSA-N
MW536.67 g/mol
LogP6.56
Rot. Bonds1

About (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione

(4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione (PubChem CID 163187344) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione.

Molecular Properties

Compound Name(4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione
PubChem CID163187344
Molecular FormulaC32H40O7
Molecular Weight536.67 g/mol
Exact Mass536.28
IUPAC Name(4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione
SMILESCC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\C(=O)Oc4c(O)c(C)cc(c43)C(=O)O1)O2
InChIInChI=1S/C32H40O7/c1-6-26-20(4)12-13-32(39-26)17-23-16-22(38-32)11-10-19(3)14-18(2)8-7-9-24-27-25(31(35)36-23)15-21(5)28(33)29(27)37-30(24)34/h7-10,15,18,20,22-23,26,33H,6,11-14,16-17H2,1-5H3/b8-7+,19-10+,24-9-/t18-,20-,22+,23-,26+,32+/m0/s1
InChIKeyGJGIJDGGPGXLMB-ALDZJQCRSA-N
XLogP6.56
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione?
The IUPAC name of (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione (CID 163187344) is (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione.
What is the SMILES notation for (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione?
The canonical SMILES for (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione is CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\C(=O)Oc4c(O)c(C)cc(c43)C(=O)O1)O2.
What is the InChIKey of (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione?
The InChIKey is GJGIJDGGPGXLMB-ALDZJQCRSA-N. The full InChI is InChI=1S/C32H40O7/c1-6-26-20(4)12-13-32(39-26)17-23-16-22(38-32)11-10-19(3)14-18(2)8-7-9-24-27-25(31(35)36-23)15-21(5)28(33)29(27)37-30(24)34/h7-10,15,18,20,22-23,26,33H,6,11-14,16-17H2,1-5H3/b8-7+,19-10+,24-9-/t18-,20-,22+,23-,26+,32+/m0/s1.
What are the key properties of (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione?
(4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione has a molecular weight of 536.67 g/mol, XLogP of 6.56, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione is sourced from PubChem (CID 163187344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).