(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

Alcohol Phenol

Properties

Molecular formula: C₂₁H₃₂O₃
Molar mass: 332.48 g/mol
Exact mass: 332.2351 Da
logP: 3.83Crippen estimate
Polar surface area: 60.7 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 7
Stereocentres: S, R, R, S, Sin SMILES atom order

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

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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 4-Nonanol5932-79-635 % similar 4-Decanol2051-31-234 % similar (Trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-ol82575-70-034 % similar 5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol92206-54-732 % similar Rotigotine99755-59-632 % 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

Elsewhere

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