Betulin

• Catalog Number: ACM473983
• Product Name: Betulin
• CAS: 473-98-3
• Category: Steroidal Compounds
• Synonyms: Betula camphor
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• Molecular Weight: 442.72
• Molecular Formula: C30H50O2
• Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
• InChI: InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
• InChI Key: FVWJYYTZTCVBKE-ROUWMTJPSA-N
• Boiling Point: 493.26 °C
• Melting Point: 256-257 °C(lit.)
• Flash Point: 210.9ºC
• Density: 0.9882 g/cm³
• Appearance: Solid
• Storage: 2-8 °C
• Complexity: 786
• EC Number: 207-475-5
• Exact Mass: 442.381080833
• Hazard Statements: Xi: Irritant
• Isomeric SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO
• Monoisotopic Mass: 442.381080833
• Physical State: Solid
• pKa: 15.10±0.10(Predicted)
• Refractive Index: 1.5045
• Safety Description: S26-S36
• Stability: Stable under recommended storage conditions. Material is air and moisture sensitive.
• Topological Polar Surface Area: 40.5 Ų
• WGK Germany: 3

Custom Q&A

What is the PubChem CID of betulin?

The PubChem CID of betulin is 72326.

What is the molecular formula of betulin?

The molecular formula of betulin is C30H50O2.

What are some synonyms of betulin?

Some synonyms of betulin are Betulinol, Betuline, and Trochol.

What is the molecular weight of betulin?

The molecular weight of betulin is 442.7 g/mol.

When was betulin first created?

Betulin was first created on March 26, 2005.

What is the chemical structure of betulin?

The chemical structure of betulin is a pentacyclic triterpenoid which is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-hydroxymethyl substituents.

What is the IUPAC name of betulin?

The IUPAC name of betulin is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

What is the Canonical SMILES of betulin?

The Canonical SMILES of betulin is CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO.

What is the CAS number of betulin?

The CAS number of betulin is 473-98-3.

What is the XLogP3-AA value of betulin?

The XLogP3-AA value of betulin is 8.3.