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Serratriol

CAT: 0926-NAA95652-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-NAA95652-01Size:10 mg
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CAS Number
13956-52-0
MDL Number
MFCD20260791
Smiles
CC1 (C (CCC2 (C1CC=C3C2CCC4C (C3) (CCC5C4 (CCC (C5 (C) CO) O) C) C) C) O) C
Molecular Formula
C30H50O3
Molecular Weight
458.7 g/mol
Controlled
No

Chemical Information

Serratriol

(1S,6R,8S,11R,12S,15S,16R,19S,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-ene-8,19-diol has been reported in Phlegmariurus phlegmaria, Phlegmariurus varius, and other organisms with data available.

CAS Number13956-52-0
PubChem CID91895439
IUPAC Name(3S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
Molecular FormulaC30H50O3
Molecular Weight458.7
XLogP6.9
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity817
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H]([C@]3(C)CO)O)C
InChI
InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1
InChIKey
VYUNCIDAMBNEFU-WUKVYDFWSA-N
Chemical Structure
2D Structure
2D structure of Serratriol
CAS: 13956-52-0
CID: 91895439
Formula: C30H50O3
MW: 458.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.7
XLogP36.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass458.37599545
Monoisotopic Mass458.37599545
Topological Polar Surface Area60.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity817
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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