(12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione

C27H41NO4 — CID 14286532

IUPAC(12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione
SMILESCC1=CC2/C=C(\C)CCC3OC(C)(C)OC3CCC(=O)C23C(=O)NC(CC(C)C)C3C1C
InChIInChI=1S/C27H41NO4/c1-15(2)12-20-24-18(5)17(4)14-19-13-16(3)8-9-21-22(32-26(6,7)31-21)10-11-23(29)27(19,24)25(30)28-20/h13-15,18-22,24H,8-12H2,1-7H3,(H,28,30)/b16-13+
InChIKeyLSWAGZSQKSSVQE-DTQAZKPQSA-N
MW443.63 g/mol
LogP4.96
Rot. Bonds2

About (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione

(12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione (PubChem CID 14286532) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione.

Molecular Properties

Compound Name(12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione
PubChem CID14286532
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name(12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione
SMILESCC1=CC2/C=C(\C)CCC3OC(C)(C)OC3CCC(=O)C23C(=O)NC(CC(C)C)C3C1C
InChIInChI=1S/C27H41NO4/c1-15(2)12-20-24-18(5)17(4)14-19-13-16(3)8-9-21-22(32-26(6,7)31-21)10-11-23(29)27(19,24)25(30)28-20/h13-15,18-22,24H,8-12H2,1-7H3,(H,28,30)/b16-13+
InChIKeyLSWAGZSQKSSVQE-DTQAZKPQSA-N
XLogP4.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione?
The IUPAC name of (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione (CID 14286532) is (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione.
What is the SMILES notation for (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione?
The canonical SMILES for (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione is CC1=CC2/C=C(\C)CCC3OC(C)(C)OC3CCC(=O)C23C(=O)NC(CC(C)C)C3C1C.
What is the InChIKey of (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione?
The InChIKey is LSWAGZSQKSSVQE-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H41NO4/c1-15(2)12-20-24-18(5)17(4)14-19-13-16(3)8-9-21-22(32-26(6,7)31-21)10-11-23(29)27(19,24)25(30)28-20/h13-15,18-22,24H,8-12H2,1-7H3,(H,28,30)/b16-13+.
What are the key properties of (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione?
(12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione has a molecular weight of 443.63 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione is sourced from PubChem (CID 14286532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).