4-Cholesten-3-one

• CAS: 601-57-0
• Catalog Number: ACM601570
• Category: Steroidal Compounds
• Molecular Weight: 384.64
• Molecular Formula: C27H44O
• Synonyms: 3-Keto-4-cholestene
• IUPAC Name: (8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
• InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
• InChI Key: NYOXRYYXRWJDKP-GYKMGIIDSA-N
• Boiling Point: 451.27 °C
• Melting Point: 79-82 °C
• Flash Point: 247.7 °C
• Density: 0.9717 g/cm³
• Appearance: White to off-white solid
• Storage: -20 °C
• Complexity: 630
• Defined Atom Stereocenter Count: 7
• EC Number: 210-005-1
• Exact Mass: 384.339216023
• Formal Charge: 0
• Hazard Statements: Xi
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Heavy Atom Count: 28
• Hydrogen Bond Acceptor Count: 1
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
• Isotope Atom Count: 0
• Monoisotopic Mass: 384.339216023
• Refractive Index: 1.5100
• Rotatable Bond Count: 5
• Safety Description: S24/25
• Stability: Stable. Incompatible with strong oxidizing agents.
• Topological Polar Surface Area: 17.1 Ų
• WGK Germany: 3
• XLogP3-AA: 8.4

Custom Q&A

What is the molecular formula of 4-Cholesten-3-one?

The molecular formula of 4-Cholesten-3-one is C27H44O.

What is the molecular weight of 4-Cholesten-3-one?

The molecular weight of 4-Cholesten-3-one is 384.6 g/mol.

What is the IUPAC name of 4-Cholesten-3-one?

The IUPAC name of 4-Cholesten-3-one is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the CAS number of 4-Cholesten-3-one?

The CAS number of 4-Cholesten-3-one is 601-57-0.

Does 4-Cholesten-3-one have any synonyms?

Yes, some synonyms for 4-Cholesten-3-one include cholest-4-en-3-one, Cholestenone, and 3-Oxocholest-4-ene.

Is 4-Cholesten-3-one found in any natural products?

4-Cholesten-3-one is a natural product found in Salvia tomentosa, Dracaena cinnabari, and other organisms.

What is the InChIKey of 4-Cholesten-3-one?

The InChIKey of 4-Cholesten-3-one is NYOXRYYXRWJDKP-GYKMGIIDSA-N.

How many hydrogen bond donor counts does 4-Cholesten-3-one have?

4-Cholesten-3-one has zero hydrogen bond donor counts.

How many rotatable bond counts does 4-Cholesten-3-one have?

4-Cholesten-3-one has five rotatable bond counts.

What is the topological polar surface area of 4-Cholesten-3-one?

The topological polar surface area of 4-Cholesten-3-one is 17.1Ų.