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Rubiarbonol A 7-acetate

CAT: 0931-T126025-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T126025-01Size:1 mg
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CAS Number
1338588-80-9
Target
Others
Related Pathways
Others
Bioactivity
Rubiarbonol A 7-acetate is a useful organic compound for research related to life sciences. The catalog number is T126025 and the CAS number is 1338588-80-9.
Smiles
CC(C)[C@@H]1C[C@@H](O)C2[C@@]1(CO)CC[C@@]1(C)C3[C@H](CC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)OC(C)=O
Molecular Formula
C32H52O5
Molecular Weight
516.763
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

rubiarbonol A 7-acetate

Rubiarbonol A 7-acetate is a pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triol and an acetate ester. It is functionally related to a rubiarbonol A.

CAS Number1338588-80-9
PubChem CID56599662
IUPAC Name[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-6-yl] acetate
Molecular FormulaC32H52O5
Molecular Weight516.8
XLogP5.5
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity970
SMILES
CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)OC(=O)C)C)C)CO)O
InChI
InChI=1S/C32H52O5/c1-18(2)21-15-22(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)23(37-19(3)34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1
InChIKey
XLTANSFXBPNHCI-WVPSKIRCSA-N
Chemical Structure
2D Structure
2D structure of rubiarbonol A 7-acetate
CAS: 1338588-80-9
CID: 56599662
Formula: C32H52O5
MW: 516.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.8
XLogP35.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass516.38147475
Monoisotopic Mass516.38147475
Topological Polar Surface Area87 Ų
Heavy Atom Count37
Formal Charge0
Complexity970
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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