Alisol B

CAT: 0127-BUP04582-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP04582-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

18649-93-9

Purity

=95%

Smiles

C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1

Chemical Information

Alisol B

Alisol B is a triterpenoid.

CAS Number	18649-93-9
PubChem CID	15558620
IUPAC Name	(5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular Formula	C30H48O4
Molecular Weight	472.7
XLogP	4.8
Topological Polar Surface Area	70.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	34
Formal Charge	0
Complexity	917

SMILES

C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O

InChI

InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1

InChIKey

GBJKHDVRXAVITG-UNPOXIGHSA-N

Chemical Structure

2D Structure

CAS: 18649-93-9

CID: 15558620

Formula: C30H48O4

MW: 472.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	472.7
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	472.35526001
Monoisotopic Mass	472.35526001
Topological Polar Surface Area	70.1 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	917
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
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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Alisol B

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