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Triptocalline A

CAT: 0926-BIA53410-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BIA53410-01Size:1 mg
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CAS Number
201534-10-3
Smiles
CC1CC2C (CCC3 (C2 (CCC4 (C3CCC5=C (C (=O) C (CC54) O) C) C) C) C) (C (C1=O) O) C
Molecular Formula
C28H42O4
Molecular Weight
442.6 g/mol
Controlled
No

Chemical Information

Triptocalline A

Triptocalline A has been reported in Salacia chinensis, Tripterygium wilfordii, and other organisms with data available.

CAS Number201534-10-3
PubChem CID44559634
IUPAC Name(2R,4S,4aR,6aS,6aR,6bS,11S,12aS,14aS,14bS)-4,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
Molecular FormulaC28H42O4
Molecular Weight442.6
XLogP5.1
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count32
Formal Charge0
Complexity905
SMILES
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CCC5=C(C(=O)[C@H](C[C@H]54)O)C)C)C)C)([C@@H](C1=O)O)C
InChI
InChI=1S/C28H42O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h15,18-21,24,29,32H,7-14H2,1-6H3/t15-,18-,19+,20+,21-,24-,25+,26-,27-,28+/m1/s1
InChIKey
UUGCGHAFZPEHIC-OIOGIDCRSA-N
Chemical Structure
2D Structure
2D structure of Triptocalline A
CAS: 201534-10-3
CID: 44559634
Formula: C28H42O4
MW: 442.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.6
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass442.30830982
Monoisotopic Mass442.30830982
Topological Polar Surface Area74.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity905
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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