6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C35H50O9 — CID 163044290

About 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 163044290) has the molecular formula C35H50O9 and a molecular weight of 614.78 g/mol. Its IUPAC name is 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[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: 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• PubChem CID: 163044290
• Molecular Formula: C35H50O9
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.35
• IUPAC Name: 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• SMILES: CC=C(C)C1OC2(CC3CC(CC=C(C)C(O)C(C)C=CC=C4COC5C(OC)C(C)=CC(C(=O)O3)C45O)O2)C(O)CC1C
• InChI: InChI=1S/C35H50O9/c1-8-19(2)30-23(6)15-28(36)34(44-30)17-26-16-25(43-34)13-12-21(4)29(37)20(3)10-9-11-24-18-41-32-31(40-7)22(5)14-27(33(38)42-26)35(24,32)39/h8-12,14,20,23,25-32,36-37,39H,13,15-18H2,1-7H3
• InChIKey: GDYDDJBUQFLUBD-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[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 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 163044290) is 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[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 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[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 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CC=C(C)C1OC2(CC3CC(CC=C(C)C(O)C(C)C=CC=C4COC5C(OC)C(C)=CC(C(=O)O3)C45O)O2)C(O)CC1C.

What is the InChIKey of 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[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 GDYDDJBUQFLUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O9/c1-8-19(2)30-23(6)15-28(36)34(44-30)17-26-16-25(43-34)13-12-21(4)29(37)20(3)10-9-11-24-18-41-32-31(40-7)22(5)14-27(33(38)42-26)35(24,32)39/h8-12,14,20,23,25-32,36-37,39H,13,15-18H2,1-7H3.

What are the key properties of 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[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 614.78 g/mol, XLogP of 4.08, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[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 163044290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).