(6'-but-2-en-2-yl-3',24-dihydroxy-21-methoxy-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

C39H56O10 — CID 78410139

About (6'-but-2-en-2-yl-3',24-dihydroxy-21-methoxy-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',24-dihydroxy-21-methoxy-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 78410139) has the molecular formula C39H56O10 and a molecular weight of 684.87 g/mol. Its IUPAC name is (6'-but-2-en-2-yl-3',24-dihydroxy-21-methoxy-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',24-dihydroxy-21-methoxy-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: 78410139
• Molecular Formula: C39H56O10
• Molecular Weight: 684.87 g/mol
• Exact Mass: 684.39
• IUPAC Name: (6'-but-2-en-2-yl-3',24-dihydroxy-21-methoxy-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(OC)C(C)=CC(C(=O)O3)C45O)O2)C(O)CC1C
• InChI: InChI=1S/C39H56O10/c1-10-22(4)33-26(8)17-31(40)38(49-33)19-29-18-28(48-38)15-14-24(6)32(47-36(41)21(2)3)23(5)12-11-13-27-20-45-35-34(44-9)25(7)16-30(37(42)46-29)39(27,35)43/h10-14,16,21,23,26,28-35,40,43H,15,17-20H2,1-9H3
• InChIKey: OSQLEUPDNRRMMI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.87
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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',24-dihydroxy-21-methoxy-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',24-dihydroxy-21-methoxy-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 78410139) is (6'-but-2-en-2-yl-3',24-dihydroxy-21-methoxy-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',24-dihydroxy-21-methoxy-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',24-dihydroxy-21-methoxy-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(OC)C(C)=CC(C(=O)O3)C45O)O2)C(O)CC1C.

What is the InChIKey of (6'-but-2-en-2-yl-3',24-dihydroxy-21-methoxy-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 OSQLEUPDNRRMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O10/c1-10-22(4)33-26(8)17-31(40)38(49-33)19-29-18-28(48-38)15-14-24(6)32(47-36(41)21(2)3)23(5)12-11-13-27-20-45-35-34(44-9)25(7)16-30(37(42)46-29)39(27,35)43/h10-14,16,21,23,26,28-35,40,43H,15,17-20H2,1-9H3.

What are the key properties of (6'-but-2-en-2-yl-3',24-dihydroxy-21-methoxy-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',24-dihydroxy-21-methoxy-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 684.87 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6'-but-2-en-2-yl-3',24-dihydroxy-21-methoxy-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 78410139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).