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Amphoteronolide B (>80%)

CAT: 0572-TRC-A634910-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A634910-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
106799-07-9
Synonyms
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,33,37-Nonahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic Acid;
Hazard Statement
Causes skin irritation
Smiles
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O
Molecular Formula
C41H62O14
Molecular Weight
778.92
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1,3,5,6,9,11,17,33,37-Nonahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CAS Number106799-07-9
PubChem CID147103
IUPAC Name(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-1,3,5,6,9,11,17,33,37-nonahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Molecular FormulaC41H62O14
Molecular Weight778.9
XLogP3.6
Topological Polar Surface Area255
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count1
Heavy Atom Count55
Formal Charge0
Complexity1370
SMILES
C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O
InChI
InChI=1S/C41H62O14/c1-26-16-14-12-10-8-6-4-5-7-9-11-13-15-17-29(42)22-36-38(40(51)52)35(48)25-41(53,55-36)24-32(45)21-34(47)33(46)19-18-30(43)20-31(44)23-37(49)54-28(3)27(2)39(26)50/h4-17,26-36,38-39,42-48,50,53H,18-25H2,1-3H3,(H,51,52)/t26-,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,38+,39+,41+/m0/s1
InChIKey
VOPKRGFUUMVSHY-ZQCSYNFZSA-N
Chemical Structure
2D Structure
2D structure of 1,3,5,6,9,11,17,33,37-Nonahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CAS: 106799-07-9
CID: 147103
Formula: C41H62O14
MW: 778.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight778.9
XLogP33.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count1
Exact Mass778.41395665
Monoisotopic Mass778.41395665
Topological Polar Surface Area255 Ų
Heavy Atom Count55
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count7
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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