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Aglaine B

CAT: 0804-HY-N2826Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N2826Size:1 Each
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Description
Aglaine B (Aglain B) is a product that can be isolated from [1].
CAS Number
177262-32-7
Product Name Alternative
(+) -Aglain B; Aglain B
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/aglaine-b.html
Smiles
OC1[C@@]2(C3=CC=C(C=C3)OC)[C@@H](C4=CC=CC=C4)[C@@H]([C@@]1(C5=C(OC)C=C(OC)C=C5O2)O)C(N6[C@@H](CCC6)NC([C@@H](C)CC)=O)=O
Molecular Formula
C36H42N2O8
Molecular Weight
630.73
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Aglain B
CAS Number177262-32-7
PubChem CID44430535
IUPAC NameN-[(2S)-1-[(1R,9R,10R,11S,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide
Molecular FormulaC36H42N2O8
Molecular Weight630.7
XLogP4.2
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity1080
SMILES
CCC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3([C@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C36H42N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h7-9,11-12,14-17,19-21,28-29,31,34,41-42H,6,10,13,18H2,1-5H3,(H,37,39)/t21?,28-,29-,31+,34-,35-,36-/m0/s1
InChIKey
KPCVKSYNYMIDEN-CQDAKBOLSA-N
Chemical Structure
2D Structure
2D structure of Aglain B
CAS: 177262-32-7
CID: 44430535
Formula: C36H42N2O8
MW: 630.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight630.7
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass630.29411630
Monoisotopic Mass630.29411630
Topological Polar Surface Area127 Ų
Heavy Atom Count46
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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