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Oxoepistephamiersine

CAT: 0926-BCA80468-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BCA80468-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
51804-68-3
MDL Number
MFCD20260858
Smiles
CN1C (=O) CC23C14CC (C5=C2C (=C (C=C5) OC) OC) OC4 (C (C (=O) C3) OC) OC
Molecular Formula
C21H25NO7
Molecular Weight
403.4 g/mol
Controlled
No

Chemical Information

CID 179590
CAS Number51804-68-3
PubChem CID179590
IUPAC Name(8R,10S,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-13,16-dione
Molecular FormulaC21H25NO7
Molecular Weight403.4
XLogP-0.1
Topological Polar Surface Area83.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity745
SMILES
CN1C(=O)CC23[C@]14C[C@H](C5=C2C(=C(C=C5)OC)OC)OC4([C@H](C(=O)C3)OC)OC
InChI
InChI=1S/C21H25NO7/c1-22-15(24)10-19-8-12(23)18(27-4)21(28-5)20(19,22)9-14(29-21)11-6-7-13(25-2)17(26-3)16(11)19/h6-7,14,18H,8-10H2,1-5H3/t14-,18+,19?,20+,21?/m1/s1
InChIKey
UMLCCHVXIGOAFZ-BXPSQMFMSA-N
Chemical Structure
2D Structure
2D structure of CID 179590
CAS: 51804-68-3
CID: 179590
Formula: C21H25NO7
MW: 403.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.4
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass403.16310214
Monoisotopic Mass403.16310214
Topological Polar Surface Area83.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity745
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19228963-01Oxoepistephamiersine

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