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Rotundanonic acid

CAT: 0931-TN5962Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5962Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
173357-19-2
Bioactivity
Rotundanonic acid is a natural product from Ilex Rotunda.
Smiles
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CCC(=O)[C@@]2(C)CO |t:9|
Molecular Formula
C30H46O5
Molecular Weight
486.693
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Rotundanonic acid

Rotundanonic acid has been reported in Ilex rotunda with data available.

CAS Number173357-19-2
PubChem CID101102965
IUPAC Name(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Molecular FormulaC30H46O5
Molecular Weight486.7
XLogP4.9
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity987
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@@]5(C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-21,23,31,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,25+,26+,27-,28-,29-,30+/m1/s1
InChIKey
DICFMPCEXYENLE-IZQMNYJJSA-N
Chemical Structure
2D Structure
2D structure of Rotundanonic acid
CAS: 173357-19-2
CID: 101102965
Formula: C30H46O5
MW: 486.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.7
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass486.33452456
Monoisotopic Mass486.33452456
Topological Polar Surface Area94.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity987
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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