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Aglain C

CAT: 0926-CHA46885-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-CHA46885-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
177468-85-8
MDL Number
MFCD28009414
Smiles
CCC (C) C (=O) NC1CCCN1C (=O) C2C (C3 (C (C2 (C4=C (O3) C=C (C=C4OC) OC) O) O) C5=CC=C (C=C5) OC) C6=CC=CC=C6
Molecular Formula
C36H42N2O8
Molecular Weight
630.7 g/mol
Controlled
No

Chemical Information

Aglain C
CAS Number177468-85-8
PubChem CID131637770
IUPAC Name(2S)-N-[(2S)-1-[(1S,9S,10S,11R,12R)-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
CC[C@H](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-JQCYSCQSSA-N
Chemical Structure
2D Structure
2D structure of Aglain C
CAS: 177468-85-8
CID: 131637770
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 Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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