(6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C27H35NO5 — CID 143627494

About (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 143627494) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 143627494
• Molecular Formula: C27H35NO5
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.25
• IUPAC Name: (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: C/C=C\C(=C/C)CO/N=C1\C=C\CC/C=C/CC(C(C)C)OC(=O)c2c(O)cc(O)cc2C1
• InChI: InChI=1S/C27H35NO5/c1-5-12-20(6-2)18-32-28-22-13-10-8-7-9-11-14-25(19(3)4)33-27(31)26-21(15-22)16-23(29)17-24(26)30/h5-6,9-13,16-17,19,25,29-30H,7-8,14-15,18H2,1-4H3/b11-9+,12-5-,13-10+,20-6+,28-22+
• InChIKey: WEWRPLOPQQWICW-FZDONOACSA-N
• XLogP: 6.01
• TPSA: 88.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 143627494) is (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is C/C=C\C(=C/C)CO/N=C1\C=C\CC/C=C/CC(C(C)C)OC(=O)c2c(O)cc(O)cc2C1.

What is the InChIKey of (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is WEWRPLOPQQWICW-FZDONOACSA-N. The full InChI is InChI=1S/C27H35NO5/c1-5-12-20(6-2)18-32-28-22-13-10-8-7-9-11-14-25(19(3)4)33-27(31)26-21(15-22)16-23(29)17-24(26)30/h5-6,9-13,16-17,19,25,29-30H,7-8,14-15,18H2,1-4H3/b11-9+,12-5-,13-10+,20-6+,28-22+.

What are the key properties of (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 453.58 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 143627494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).