Betulin 200mg

CAT: 0628-A12210-200Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0628-A12210-200Size:200 mg

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CAS Number

473-98-3

Chemical Information

Betulin

Betulin is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-hydroxymethyl substituents. It has a role as an antiviral agent, a metabolite, an analgesic, an antineoplastic agent and an anti-inflammatory agent. It is a diol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.

CAS Number	473-98-3
PubChem CID	72326
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 Formula	C30H50O2
Molecular Weight	442.7
XLogP	8.3
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	32
Formal Charge	0
Complexity	786

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

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

InChIKey

FVWJYYTZTCVBKE-ROUWMTJPSA-N

Chemical Structure

2D Structure

CAS: 473-98-3

CID: 72326

Formula: C30H50O2

MW: 442.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	442.7
XLogP3	8.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	442.381080833
Monoisotopic Mass	442.381080833
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	786
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Betulin 200mg

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