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Home> Encyclopedia >   /  Dermatological agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Hormones and synthetic substitutes  /  Organic Intermediate
MOLPORT-009-403-563 structure
MOLPORT-009-403-563 structure

MOLPORT-009-403-563

Iupac Name:(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,
17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,
16-octahydrocyclopenta[a]phenanthren-3-one
CAS No.:2135-17-3
Molecular Weight:410.451526
1. Names and Identifiers
1.1 Name
MOLPORT-009-403-563
1.2 Synonyms

isopropyl 3-{[5-(tert-butylsulfamoyl)-2-methylphenyl]formamido}propanoate MCULE-7527495755 propan-2-yl 3-{[5-(tert-butylsulfamoyl)-2-methylphenyl]formamido}propanoate T6886948 Z146362064 ZINC52970006

1.3 CAS No.
2135-17-3
1.4 CID
16490
1.5 Molecular Formula
C19H16N4O2 (isomer)
1.6 Inchi
InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
1.7 InChkey
WXURHACBFYSXBI-GQKYHHCASA-N
1.8 Canonical Smiles
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F
1.9 Isomers Smiles
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F
2. Properties
3.1 Melting point
237-240°C
3.1 Refractive index
1.579
3.1 Vapour pressure
2.33E-15mmHg at 25°C
3.1 Precise Quality
410.19000
3.1 PSA
94.83000
3.1 logP
1.84370
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R40
4.1 Safety Statements
S22;S36
4.1 Hazard Declaration
H351
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P281
4.1 WGK Germany
3
4.1 RTECS
TU3832000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:410.451526g/mol
  • Molecular Formula:C19H16N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:410.19048031
  • Monoisotopic Mass:410.19048031
  • Complexity:839
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:94.8
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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