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Chemistry

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Also known as: Nsc18579, Nsc58796, Nsc-18579, Nsc-58796, Pregn-4-ene-3, 20-[o-(carboxymethyl)oxime]-, conjugated with human serum albumin

Molecular Formula

C₂₃H₃₃NO₄

Molecular Weight

387.5 g/mol

InChI Key

TVMPNJIDKYPVIZ-HZHIDNMYSA-N

1 2D Structure

Nsc18579

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(E)-1-[(8R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid

2.1.2 InChI

InChI=1S/C23H33NO4/c1-14(24-28-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/b24-14+/t17-,18+,19?,20?,22-,23+/m1/s1

2.1.3 InChI Key

TVMPNJIDKYPVIZ-HZHIDNMYSA-N

2.1.4 Canonical SMILES

CC(=NOCC(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

2.1.5 Isomeric SMILES

C/C(=N\OCC(=O)O)/[C@@H]1CCC2[C@]1(CCC3[C@@H]2CCC4=CC(=O)CC[C@@]34C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Nsc18579

2. Nsc58796

3. Nsc-18579

4. Nsc-58796

5. Pregn-4-ene-3, 20-[o-(carboxymethyl)oxime]-, Conjugated With Human Serum Albumin

2.3 Create Date

2011-12-19

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₃NO₄
Molecular Weight	387.5 g/mol
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	387.24095853 g/mol
Monoisotopic Mass	387.24095853 g/mol
Topological Polar Surface Area	76 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	741
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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