(6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate

C38H54O10 — CID 78410138

About (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate

(6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate (PubChem CID 78410138) has the molecular formula C38H54O10 and a molecular weight of 670.84 g/mol. Its IUPAC name is (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate.

Molecular Properties

• Compound Name: (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate
• PubChem CID: 78410138
• Molecular Formula: C38H54O10
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.37
• IUPAC Name: (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate
• SMILES: CC=C(C)C1OC2(CC3CC(CC=C(C)C(OC(=O)C(C)C)C(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C(O)CC1C
• InChI: InChI=1S/C38H54O10/c1-9-21(4)33-25(8)16-30(39)37(48-33)18-28-17-27(47-37)14-13-23(6)32(46-35(41)20(2)3)22(5)11-10-12-26-19-44-34-31(40)24(7)15-29(36(42)45-28)38(26,34)43/h9-13,15,20,22,25,27-34,39-40,43H,14,16-19H2,1-8H3
• InChIKey: AAYIADJXSCBLCS-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate?

The IUPAC name of (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate (CID 78410138) is (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate.

What is the SMILES notation for (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate?

The canonical SMILES for (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate is CC=C(C)C1OC2(CC3CC(CC=C(C)C(OC(=O)C(C)C)C(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C(O)CC1C.

What is the InChIKey of (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate?

The InChIKey is AAYIADJXSCBLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O10/c1-9-21(4)33-25(8)16-30(39)37(48-33)18-28-17-27(47-37)14-13-23(6)32(46-35(41)20(2)3)22(5)11-10-12-26-19-44-34-31(40)24(7)15-29(36(42)45-28)38(26,34)43/h9-13,15,20,22,25,27-34,39-40,43H,14,16-19H2,1-8H3.

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

(6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate has a molecular weight of 670.84 g/mol, XLogP of 4.63, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl) 2-methylpropanoate is sourced from PubChem (CID 78410138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).