Tomaymycin

Synopsis, Chemistry

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Also known as: Tomaymycin, Gnf-pf-1072, Tomamycin, Z-tomaymycin, (z)-tomaymycin, Chembl580013

Molecular Formula

C₁₆H₂₀N₂O₄

Molecular Weight

304.34 g/mol

InChI Key

UQVNRKBFAXNOGA-OHLDGCSVSA-N

1 2D Structure

Tomaymycin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,6aS,8Z)-8-ethylidene-3-hydroxy-2,6-dimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

2.1.2 InChI

InChI=1S/C16H20N2O4/c1-4-9-5-12-15(22-3)17-11-7-13(19)14(21-2)6-10(11)16(20)18(12)8-9/h4,6-7,12,15,17,19H,5,8H2,1-3H3/b9-4-/t12-,15+/m0/s1

2.1.3 InChI Key

UQVNRKBFAXNOGA-OHLDGCSVSA-N

2.1.4 Canonical SMILES

CC=C1CC2C(NC3=CC(=C(C=C3C(=O)N2C1)OC)O)OC

2.1.5 Isomeric SMILES

C/C=C\1/C[C@H]2[C@H](NC3=CC(=C(C=C3C(=O)N2C1)OC)O)OC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Tomaymycin

2.2.2 Depositor-Supplied Synonyms

1. Tomaymycin

2. Gnf-pf-1072

3. Tomamycin

4. Z-tomaymycin

5. (z)-tomaymycin

6. Chembl580013

7. Chebi:157681

8. Chebi:167318

9. 35050-55-6

10. (2z,11r,11as)-2-ethylidene-8-hydroxy-7,11-dimethoxy-1,2,3,10,11,11a-hexahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀N₂O₄
Molecular Weight	304.34 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	304.14230712 g/mol
Monoisotopic Mass	304.14230712 g/mol
Topological Polar Surface Area	71 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	467
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Bacterial Agents

Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

Antibiotics, Antineoplastic

Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms. (See all compounds classified as Antibiotics, Antineoplastic.)