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Triptotin F

CAT: 0926-JPA63036-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-JPA63036-02Size:25 mg
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CAS Number
359630-36-7
Smiles
CC1=C2C (C=C3C (C2=CC (=C1O) O) (CCC4 (C3 (CCC5 (C4CC (CC5) (C) C (=O) O) C) C) C) C) C (C) O
Molecular Formula
C31H44O5
Molecular Weight
496.7 g/mol
Controlled
No

Chemical Information

Triptotin F

Triptotin F has been reported in Tripterygium wilfordii with data available.

CAS Number359630-36-7
PubChem CID21593290
IUPAC Name(2R,4aS,6aR,6aS,8S,14aS,14bR)-10,11-dihydroxy-8-(1-hydroxyethyl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
Molecular FormulaC31H44O5
Molecular Weight496.7
XLogP6.9
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count36
Formal Charge0
Complexity961
SMILES
CC1=C2[C@H](C=C3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C(C)O
InChI
InChI=1S/C31H44O5/c1-17-24-19(18(2)32)14-22-29(5,20(24)15-21(33)25(17)34)11-13-31(7)23-16-28(4,26(35)36)9-8-27(23,3)10-12-30(22,31)6/h14-15,18-19,23,32-34H,8-13,16H2,1-7H3,(H,35,36)/t18?,19-,23-,27-,28-,29+,30-,31+/m1/s1
InChIKey
UZTWKCSXTUDYPH-POEAZOMSSA-N
Chemical Structure
2D Structure
2D structure of Triptotin F
CAS: 359630-36-7
CID: 21593290
Formula: C31H44O5
MW: 496.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.7
XLogP36.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass496.31887450
Monoisotopic Mass496.31887450
Topological Polar Surface Area98 Ų
Heavy Atom Count36
Formal Charge0
Complexity961
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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