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Dihydrocephalomannine

CAT: 0926-JGA00125-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-JGA00125-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
159001-25-9
Smiles
CCC (C) C (=O) NC (C1=CC=CC=C1) C (C (=O) OC2CC3 (C (C4C (C (CC5C4 (CO5) OC (=O) C) O) (C (=O) C (C (=C2C) C3 (C) C) OC (=O) C) C) OC (=O) C6=CC=CC=C6) O) O
Molecular Formula
C45H55NO14
Molecular Weight
833.9 g/mol
Controlled
No

Chemical Information

Dihydrocephalomannine
CAS Number159001-25-9
PubChem CID131874484
IUPAC Name[4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-(2-methylbutanoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC45H55NO14
Molecular Weight833.9
XLogP2.2
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Heavy Atom Count60
Formal Charge0
Complexity1730
SMILES
CCC(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C45H55NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h10-19,23,29-31,33-36,38,49-50,55H,9,20-22H2,1-8H3,(H,46,52)
InChIKey
OKEKLOJNCOIPIT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dihydrocephalomannine
CAS: 159001-25-9
CID: 131874484
Formula: C45H55NO14
MW: 833.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight833.9
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Exact Mass833.36225543
Monoisotopic Mass833.36225543
Topological Polar Surface Area221 Ų
Heavy Atom Count60
Formal Charge0
Complexity1730
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count12
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
sc-498890Dihydrocephalomannine
sc-3961492",3"-Dihydrocephalomannine

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