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Helvolinic acid

CAT: 0931-T126540-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T126540-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
10072-61-4
Target
Others, Antibacterial, Antibiotic
Related Pathways
Microbiology/Virology, Others
Bioactivity
Helvolinic acid is a useful organic compound for research related to life sciences. The catalog number is T126540 and the CAS number is 10072-61-4.
Smiles
[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(/CCC=C(C)C)C(O)=O
Molecular Formula
C31H42O7
Molecular Weight
526.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Helvolinic acid
CAS Number10072-61-4
PubChem CID45359162
IUPAC Name(2E)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-16-acetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Molecular FormulaC31H42O7
Molecular Weight526.7
XLogP4.5
Topological Polar Surface Area118
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity1160
SMILES
C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(\CCC=C(C)C)/C(=O)O)OC(=O)C)C)C)O
InChI
InChI=1S/C31H42O7/c1-16(2)9-8-10-19(28(36)37)24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(34)27(35)31(23,7)30(20,6)15-22(24)38-18(4)32/h9,13-14,17,20,22-23,25-26,34H,8,10-12,15H2,1-7H3,(H,36,37)/b24-19+/t17-,20+,22+,23+,25-,26+,29-,30+,31-/m1/s1
InChIKey
ZGQQEJUGWPCCHA-IDDAUYTMSA-N
Chemical Structure
2D Structure
2D structure of Helvolinic acid
CAS: 10072-61-4
CID: 45359162
Formula: C31H42O7
MW: 526.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.7
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass526.29305367
Monoisotopic Mass526.29305367
Topological Polar Surface Area118 Ų
Heavy Atom Count38
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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