Eldecalcitol
C30H50O5
104121-92-8 Copyright (C) 2025 ACS
 37 39  0  0  1  0  0  0  0  0999 V2000
    7.7399    1.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3348    3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1479    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4816    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4816    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1489    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8164    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8164    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1501    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4839    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8175    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1512    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467    2.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4804    3.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0023    3.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1467    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8141    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1602    4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287    4.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8152    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8152    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1490    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1489    5.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4827    3.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4827    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7263    3.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  2  0  0  0  0
 12 30  2  0  0  0  0
 13 31  2  0  0  0  0
 33 14  1  1  0  0  0
 34 15  1  6  0  0  0
 16 17  1  0  0  0  0
 35 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 36  1  6  0  0  0
 23 27  1  0  0  0  0
 23 37  1  6  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <cas.rn>
104121-92-8

> <ca.index.name>
1,3-Cyclohexanediol, 2-(3-hydroxypropoxy)-4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,2R,3R,5Z)-

> <molecular.formula>
C30H50O5

> <smiles.canonical>
OCCCOC1C(O)C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C)C)CC1O

> <smiles.isomeric>
C[C@@]12[C@](\C(=C\C=C\3/C(=C)[C@@H](O)[C@H](OCCCO)[C@H](O)C3)\CCC1)(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H]

> <molecular.weight>
490.72

> <melting.point.experimental>
126-128 °C

> <boiling.point.predicted>
655.656±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.105±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.799±0.60    Most Acidic Temp: 25 °C

$$$$
