Dactylocycline B

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Description

Dactylocycline B, an antibiotic, is active against gram-positive bacteria, including tetracycline-resistant bacteria[1].

CAS Number

125622-13-1

UNSPSC

12352005

Target

Antibiotic; Bacterial

Type

Natural Products

Related Pathways

Anti-infection

Assay Protocol

https://www.medchemexpress.com/dactylocycline-b.html

Smiles

O=C(C1=C(O)C(N(C)C)C(CC2C(C(C3=C(O)C=C(OC)C(Cl)=C3C2(OC4CC([N+]([O-])=O)(C)C(OC)C(C)O4)C)=O)=C5O)(O)C5(O)C1=O)N

Molecular Formula

C31H38ClN3O14

Molecular Weight

712.10

References & Citations

[1]Dactylocyclines, novel tetracycline derivatives produced by a Dactylosporangium sp. II. Structure elucidation. J Antibiot (Tokyo) . 1992 Dec;45 (12) :1899-906.|[2]Carol A., et al. Dactylocycline A and dactylocycline B. Patent US5024839A.

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

Dactylocycline B

Dactylocycline B is a member of tetracyclines.

CAS Number	125622-13-1
PubChem CID	54695540
IUPAC Name	7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-8-methoxy-6-(5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl)oxy-6-methyl-3,12-dioxo-5,5a-dihydro-4H-tetracene-2-carboxamide
Molecular Formula	C31H38ClN3O14
Molecular Weight	712.1
XLogP	0.9
Topological Polar Surface Area	264
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	6
Heavy Atom Count	49
Formal Charge	0
Complexity	1520

SMILES

CC1C(C(CC(O1)OC2(C3CC4(C(C(=O)C(=C(C4(C(=O)C3=C(C5=C2C(=C(C=C5O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)C)(C)[N+](=O)[O-])OC

InChI

InChI=1S/C31H38ClN3O14/c1-11-26(47-7)28(2,35(44)45)10-15(48-11)49-29(3)12-9-30(42)23(34(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(46-6)20(32)19(17)29/h8,11-12,15,23,26,36-37,40,42-43H,9-10H2,1-7H3,(H2,33,41)

InChIKey

TZTDHPHRCVMDBT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 125622-13-1

CID: 54695540

Formula: C31H38ClN3O14

MW: 712.1

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	712.1
XLogP3	0.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	6
Exact Mass	711.2042306
Monoisotopic Mass	711.2042306
Topological Polar Surface Area	264 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1520
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Dactylocycline B

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