Deacetoxyvinzolidine

CAT: 0931-T31240-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T31240-01Size:100 mg

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CAS Number

165659-77-8

Target

Others

Related Pathways

Others

Bioactivity

Deacetoxyvinzolidine is a bioactive agent.

Smiles

[H][C@@]12N(C)c3cc(OC)c(cc3[C@@]11CCN3CC=C[C@@](CC)(C[C@@]22OC(=O)N(CCCl)C2=O)[C@@]13[H])[C@]1(C[C@@]2([H])C[N@](C[C@](O)(CC)C2)CCc2c1[nH]c1ccccc21)C(=O)OC |c:19|

Molecular Formula

C46H56ClN5O7

Molecular Weight

826.43

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Deacetoxyvinzolidine

structure in first source

CAS Number	165659-77-8
PubChem CID	157684
IUPAC Name	methyl (13S,15R,17S)-13-[(1'R,5R,9'R,12'R,19'S)-3-(2-chloroethyl)-12'-ethyl-5'-methoxy-8'-methyl-2,4-dioxospiro[1,3-oxazolidine-5,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene]-4'-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Molecular Formula	C46H56ClN5O7
Molecular Weight	826.4
XLogP	4.9
Topological Polar Surface Area	128
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	59
Formal Charge	0
Complexity	1740

SMILES

CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@](C[C@@]1([C@@H]8N6C)C(=O)N(C(=O)O1)CCCl)(C=CC9)CC)OC)C(=O)OC)O

InChI

InChI=1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1

InChIKey

NUXKIZBEPYVRKP-RWBWKAGLSA-N

Chemical Structure

2D Structure

CAS: 165659-77-8

CID: 157684

Formula: C46H56ClN5O7

MW: 826.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	826.4
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	825.3868268
Monoisotopic Mass	825.3868268
Topological Polar Surface Area	128 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1740
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5780861	Deacetoxyvinzolidine

Deacetoxyvinzolidine

Chemical Information

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