Voacamine

CAT: 0127-BUP01157-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP01157-03Size:10 mg

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CAS Number

3371-85-5

Synonyms

Voacanginine

Purity

=98%

Smiles

CC[C@H]1C[C@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c6ccccc86)N(C)C\C7=C\C)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC

Chemical Information

Voacamine

Voacamine is a citraconoyl group.

CAS Number	3371-85-5
PubChem CID	11953931
IUPAC Name	methyl (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Molecular Formula	C43H52N4O5
Molecular Weight	704.9
XLogP	6.1
Topological Polar Surface Area	99.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	52
Formal Charge	0
Complexity	1410

SMILES

CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC

InChI

InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1

InChIKey

VCMIRXRRQJNZJT-XRMSBCOFSA-N

Chemical Structure

2D Structure

CAS: 3371-85-5

CID: 11953931

Formula: C43H52N4O5

MW: 704.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	704.9
XLogP3	6.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	704.39377077
Monoisotopic Mass	704.39377077
Topological Polar Surface Area	99.9 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1410
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
413361	Voacamine

Voacamine

Chemical Information

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