Responsive image

Common name

(1S,3S,4S,5S)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol

IUPAC name

(1S,3S,4S,5S)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol

SMILES

CC=CCC1C(C(CC1O)O)C=C

Common name

(1S,3S,4S,5S)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol

IUPAC name

(1S,3S,4S,5S)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol

SMILES

CC=CCC1C(C(CC1O)O)C=C

INCHI

InChI=1S/C11H18O2/c1-3-5-6-9-8(4-2)10(12)7-11(9)13/h3-5,8-13H,2,6-7H2,1H3/b5-3-/t8-,9-,10-,11-/m0/s1

FORMULA

C11H18O2

Responsive image

Common name

(1S,3S,4S,5S)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol

IUPAC name

(1S,3S,4S,5S)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol





Molecular weight

182.259

clogP

1.586

clogS

-0.524

Frequency

0.0003





HBond Acceptor

2

HBond Donor

2

Total Polar
Surface Area

40.46

Number of Rings

1

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00306 Carboprost Tromethamine Responsive image Oxytocics; Abortifacient Agents, Nonsteroidal; Prostaglandins; Genito Urinary System and Sex Hormones; Uterotonics; Tromethamine; For aborting pregnancy between the 13th and 20th weeks of gestation as calculated from the first day of the last normal menstrual period and in the following conditions related to second trimester abortion: 1. Failure of expulsion of the fetus during the course of treatment by another method; 2. Premature rupture of membranes in intrauterine methods with loss of drug and insufficient or absent uterine activity; 3. Requirement of a repeat intrauterine instillation of drug for expulsion of the fetus; 4. Inadvertent or spontaneous rupture of membranes in the presence of a previable fetus and absence of adequate activity for expulsion. Also for the treatment of postpartum hemorrhage due to uterine atony which has not responded to conventional methods of management.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
1o9e_ligand_2_1.mol2 1o9e 0.771429 -8.00 C[C@@H]1C2=C[C@@]3([C@@H]([C@@H](C[C@@H]3O)CC)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C 21
1o9e_ligand_1_2.mol2 1o9e 0.771429 -7.76 C[C@@H]1C2=C[C@@]3([C@@H](CC[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C 19
1o9e_ligand_1_0.mol2 1o9e 0.771429 -7.69 [C@@H]12[C@@H](C[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O)CC 20
1o9e_ligand_frag_0.mol2 1o9e 0.771429 -7.45 [C@@H]12CC[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O 18
3ihz_ligand_1_4.mol2 3ihz 0.741935 -6.66 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1fkf_ligand_1_3.mol2 1fkf 0.741935 -6.43 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1a7x_ligand_1_5.mol2 1a7x 0.741935 -5.97 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
4nnr_ligand_1_4.mol2 4nnr 0.741935 -5.86 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1qpl_ligand_2_23.mol2 1qpl 0.741935 -5.80 [C@@H]1(CC[C@@H](CC1)O)/C=C/C 10
102 , 11