12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione

C40H48O7 — CID 126602554

About 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione

12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione (PubChem CID 126602554) has the molecular formula C40H48O7 and a molecular weight of 640.82 g/mol. Its IUPAC name is 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione.

Molecular Properties

• Compound Name: 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione
• PubChem CID: 126602554
• Molecular Formula: C40H48O7
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.34
• IUPAC Name: 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione
• SMILES: CC(=O)/C(C)=C/CC12OC(C)(C)C3CCC(C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
• InChI: InChI=1S/C40H48O7/c1-22(2)11-10-18-38(9)19-17-27-32(42)31-33(43)29-21-26-13-15-30-37(7,8)47-39(36(26)44,20-16-24(5)25(6)41)40(29,30)46-35(31)28(34(27)45-38)14-12-23(3)4/h11-12,16-17,19,21,26,30,42H,10,13-15,18,20H2,1-9H3/b24-16+
• InChIKey: XIDKYIKGGBTUPH-LFVJCYFKSA-N
• XLogP: 8.13
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione?

The IUPAC name of 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione (CID 126602554) is 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione.

What is the SMILES notation for 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione?

The canonical SMILES for 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione is CC(=O)/C(C)=C/CC12OC(C)(C)C3CCC(C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O.

What is the InChIKey of 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione?

The InChIKey is XIDKYIKGGBTUPH-LFVJCYFKSA-N. The full InChI is InChI=1S/C40H48O7/c1-22(2)11-10-18-38(9)19-17-27-32(42)31-33(43)29-21-26-13-15-30-37(7,8)47-39(36(26)44,20-16-24(5)25(6)41)40(29,30)46-35(31)28(34(27)45-38)14-12-23(3)4/h11-12,16-17,19,21,26,30,42H,10,13-15,18,20H2,1-9H3/b24-16+.

What are the key properties of 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione?

12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione has a molecular weight of 640.82 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-1-[(E)-3-methyl-4-oxopent-2-enyl]-8-(4-methylpent-3-enyl)-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaene-14,23-dione is sourced from PubChem (CID 126602554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).