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Pyrocincholic acid methyl ester

CAT: 0804-HY-N1578Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N1578Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Pyrocincholic acid methyl ester is a Triterpenoids product that can be isolated from the herbs of Nauclea officinalis[1].
CAS Number
107160-24-7
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/pyrocincholic-acid-methyl-ester.html
Smiles
CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CCC4=C(CC[C@@]5(CCC(C)(C[C@]54[H])C)C(OC)=O)[C@@](C)3CC[C@@]12[H]
Molecular Formula
C30H48O3
Molecular Weight
456.70
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Pyrocincholic acid methyl ester
CAS Number107160-24-7
PubChem CID91895433
IUPAC Namemethyl (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
Molecular FormulaC30H48O3
Molecular Weight456.7
XLogP7
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity868
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C3CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C)C)O
InChI
InChI=1S/C30H48O3/c1-26(2)16-17-30(25(32)33-7)15-10-20-19(21(30)18-26)8-9-23-28(20,5)13-11-22-27(3,4)24(31)12-14-29(22,23)6/h21-24,31H,8-18H2,1-7H3/t21-,22-,23-,24-,28-,29-,30+/m0/s1
InChIKey
HVJLCVYGDWRBEN-DVXVSMJQSA-N
Chemical Structure
2D Structure
2D structure of Pyrocincholic acid methyl ester
CAS: 107160-24-7
CID: 91895433
Formula: C30H48O3
MW: 456.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.7
XLogP37
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass456.36034539
Monoisotopic Mass456.36034539
Topological Polar Surface Area46.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity868
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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