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Roselipin 2B

CAT: 0013-GTR19255801-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255801-02Size:10 mg
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Description
Roselipin 2B inhibits diacylglycerol acyltransferase (DGAT) in rats.
CAS Number
232258-27-4
Field of Research
Metabolism Research
Smiles
O (C (C (/C=C (/C (C (/C=C (/C (C (/C=C (/C (OC[C@H] ([C@@H] ([C@@H] (CO) O) O) O) =O) \C) C) O) \C) C) O) \C) C) C (CC (CC (CC) C) C) C) [C@@H]1O[C@H] (COC (C) =O) [C@@H] (O) [C@H] (O) [C@@H]1O
Molecular Formula
C42H74O15
Molecular Weight
819.028
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Roselipin 2B

Roselipin 2B is a sesterterpenoid.

CAS Number232258-27-4
PubChem CID6918471
IUPAC Name[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
Molecular FormulaC42H74O15
Molecular Weight819.0
XLogP3.3
Topological Polar Surface Area253
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count26
Heavy Atom Count57
Formal Charge0
Complexity1300
SMILES
CCC(C)CC(C)CC(C)C(C(C)/C=C(\C)/C(C(C)/C=C(\C)/C(C(C)/C=C(\C)/C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O
InChI
InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21?,22?,23?,26?,27?,28?,31-,32-,33-,34?,35?,36-,37-,38+,39+,40?,42+/m1/s1
InChIKey
NCIXLNTUPVOTSJ-QPECZNAPSA-N
Chemical Structure
2D Structure
2D structure of Roselipin 2B
CAS: 232258-27-4
CID: 6918471
Formula: C42H74O15
MW: 819.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight819.0
XLogP33.3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count26
Exact Mass818.50277165
Monoisotopic Mass818.50277165
Topological Polar Surface Area253 Ų
Heavy Atom Count57
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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