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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
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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