Irofulven

• CAS: 158440-71-2
• Catalog Number: ACM158440712
• Category: Others
• Molecular Weight: 246.30
• Molecular Formula: C15H18O3
• Description: Irofulven is a DNA-damaging and antitumor agent for the treatment of advanced solid tumors, including prostate, ovarian, and pancreatic cancers.
• Synonyms: Irofulven; HMAF; MGI 114; NSC-683863; MGI-114; MGI114; NSC 683863; NSC683863
• IUPAC Name: (5'R)-5'-Hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
• Canonical SMILES: O=C([C@@]1(O)C)C2=CC(C)=C(CO)C2=C(C)C31CC3
• InChI: InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1
• InChI Key: NICJCIQSJJKZAH-AWEZNQCLSA-N
• Solubility: Soluble in DMSO
• Appearance: Solid powder
• Shelf Life: >2 years if stored properly
• Storage: Dry, dark and at 0-4 °C for short term (days to weeks) or -20 °C for long term (months to years).
• Drug Formulation: This drug may be formulated in DMSO
• Elemental Analysis: C, 73.15; H, 7.37; O, 19.49
• Exact Mass: 246.1256
• HS Tariff Code: 2934.99.9001
• Shipping: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
• Stock Solution Storage: 0-4 °C for short term (days to weeks), or -20 °C for long term (months).

Custom Q&A

What is the molecular formula of Irofulven according to the reference?

The molecular formula of Irofulven is C15H18O3.

When was Irofulven created and modified according to the reference?

Irofulven was created on 2005-03-26 and modified on 2023-12-30.

What is the ChEBI description of Irofulven?

Irofulven is described as a member of cyclohexenones, a novel anti-cancer compound synthesized from toxins of the jack-o-lantern mushroom.

How is Irofulven described in DrugBank?

Irofulven is described as a semisynthetic sesquiterpene derivative of illudin S, a natural toxin that alkylates DNA and protein macromolecules, forms adducts, and arrests cells in the S-phase of the cell cycle.

What is the InChIKey of Irofulven according to the reference?

The InChIKey of Irofulven is NICJCIQSJJKZAH-AWEZNQCLSA-N.

What is the molecular weight of Irofulven according to the reference?

The molecular weight of Irofulven is 246.30 g/mol.

What is the CAS number for Irofulven?

The CAS number for Irofulven is 158440-71-2.

How many hydrogen bond donor counts does Irofulven have?

Irofulven has 2 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does Irofulven have?

Irofulven has 3 hydrogen bond acceptor counts.

What is the XLogP3-AA value of Irofulven according to the reference?

The XLogP3-AA value of Irofulven is -0.2.