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Podecdysone B

CAT: 0926-XAA61227-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XAA61227-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22612-27-7
MDL Number
MFCD32200982
Smiles
COC1=CC=CC (=C1) C (C2=NC (=NN2) C3=CC=CC=C3OC) N
Molecular Formula
C27H42O6
Molecular Weight
462.6 g/mol
Controlled
No

Chemical Information

(2beta,3beta,5beta,22R)-2,3,20,22,25-Pentahydroxycholesta-8,14-dien-6-one

Podecdysone B is a phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25. It is a phytoecdysteroid, a 3beta-hydroxy steroid, a 26-hydroxy steroid, a 20-hydroxy steroid, a 2beta-hydroxy steroid, a 22-hydroxy steroid and a 6-oxo steroid.

CAS Number22612-27-7
PubChem CID441831
IUPAC Name(2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one
Molecular FormulaC27H42O6
Molecular Weight462.6
XLogP0.9
Topological Polar Surface Area118
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity889
SMILES
C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C
InChI
InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1
InChIKey
AEFMTBQZWMUASH-IILZZRPCSA-N
Chemical Structure
2D Structure
2D structure of (2beta,3beta,5beta,22R)-2,3,20,22,25-Pentahydroxycholesta-8,14-dien-6-one
CAS: 22612-27-7
CID: 441831
Formula: C27H42O6
MW: 462.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.6
XLogP30.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass462.29813906
Monoisotopic Mass462.29813906
Topological Polar Surface Area118 Ų
Heavy Atom Count33
Formal Charge0
Complexity889
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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