(1R,2R,3As,9as)-2,3,3A,4,9,9A-hexahydro-1-[(3S)-3-hydroxyoctyl]-1H-benz[F]indene-2,5-diol

C21H32O3CAS 101692-02-8332.48 g/mol

Open in Covalent MOL file
HOOHOH
AlcoholPhenol

Properties

Molecular formula
C21H32O3
Molar mass
332.48 g/mol
Exact mass
332.2351 Da
logP
3.83Crippen estimate
Polar surface area
60.7 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
7
Stereocentres
S, R, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
101692-02-8
SMILES
CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)O)O)O
InChIKey
UTGPMEMKMRVGNE-HUTLKBDOSA-N
InChI
InChI=1S/C21H32O3/c1-2-3-4-7-16(22)9-10-17-18-11-14-6-5-8-20(23)19(14)12-15(18)13-21(17)24/h5-6,8,15-18,21-24H,2-4,7,9-13H2,1H3/t15-,16-,17+,18-,21+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Descarboxymethyl treprostinil

Work with (1R,2R,3As,9as)-2,3,3A,4,9,9A-hexahydro-1-[(3S)-3-hydroxyoctyl]-1H-benz[F]indene-2,5-diol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Treprostinil81846-19-765 % similar Remodulin289480-64-460 % similar 6-Undecanol23708-56-736 % similar Nonylphenol25154-52-335 % similar 2-Heptylphenol5284-22-035 % similar 4-Nonanol5932-79-635 % similar Quinagolide hydrochloride94424-50-735 % similar Decan-4-ol2051-31-234 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3β-Acetoxy-5α-androstan-17-one1239-31-2 [10]-Shogaol36752-54-2 17-Hydroxypregnenolone387-79-1 17β-Hydroxy-2-(hydroxymethylene)-17-methyl-5α-androstan-3-one434-07-1 7Alpha-methyl-3,3-dimethoxy-5(10)-estrene-17-one88247-84-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook