(4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one

C25H36O4 — CID 88952004

About (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one

(4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one (PubChem CID 88952004) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one.

Molecular Properties

• Compound Name: (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one
• PubChem CID: 88952004
• Molecular Formula: C25H36O4
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.26
• IUPAC Name: (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one
• SMILES: C=CC(O)CC(/C=C/CC(O)C(C(=O)/C=C\CCC)C1CC1)=C\C(C)=C/C(=C)O
• InChI: InChI=1S/C25H36O4/c1-5-7-8-11-23(28)25(21-13-14-21)24(29)12-9-10-20(17-22(27)6-2)16-18(3)15-19(4)26/h6,8-11,15-16,21-22,24-27,29H,2,4-5,7,12-14,17H2,1,3H3/b10-9+,11-8-,18-15-,20-16-
• InChIKey: BUQQVEQFFBKGIG-AGOWWDGDSA-N
• XLogP: 5.13
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one?

The IUPAC name of (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one (CID 88952004) is (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one.

What is the SMILES notation for (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one?

The canonical SMILES for (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one is C=CC(O)CC(/C=C/CC(O)C(C(=O)/C=C\CCC)C1CC1)=C\C(C)=C/C(=C)O.

What is the InChIKey of (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one?

The InChIKey is BUQQVEQFFBKGIG-AGOWWDGDSA-N. The full InChI is InChI=1S/C25H36O4/c1-5-7-8-11-23(28)25(21-13-14-21)24(29)12-9-10-20(17-22(27)6-2)16-18(3)15-19(4)26/h6,8-11,15-16,21-22,24-27,29H,2,4-5,7,12-14,17H2,1,3H3/b10-9+,11-8-,18-15-,20-16-.

What are the key properties of (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one?

(4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one has a molecular weight of 400.56 g/mol, XLogP of 5.13, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,10E,12E,14Z)-7-cyclopropyl-8,16-dihydroxy-12-(2-hydroxybut-3-enyl)-14-methylheptadeca-4,10,12,14,16-pentaen-6-one is sourced from PubChem (CID 88952004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).