Phorbol 12,13-dibutyrate
C28H40O8
37558-16-0 Copyright (C) 2025 ACS
 39 42  0  0  1  0  0  0  0  0999 V2000
    9.8079    7.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1416    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4753    7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1416    9.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8091    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1427    7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7043    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7043    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5116   10.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6915    8.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    6.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004   12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   13.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    9.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    5.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    8.0023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7043    9.3359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7043    6.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2443    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    9.3359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1643    6.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3942    8.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6015   10.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    7.7727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1299   11.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    8.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2240    6.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   10.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    8.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    6.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7043   10.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317   10.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    6.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 27 15  1  1  0  0  0
 28 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 32 19  1  6  0  0  0
 20 35  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 37  1  1  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 38  1  6  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 39  1  1  0  0  0
 31 34  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <cas.rn>
37558-16-0

> <ca.index.name>
Butanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl ester

> <molecular.formula>
C28H40O8

> <smiles.canonical>
O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)CCC)C4(C)C)CCC

> <smiles.isomeric>
O(C(CCC)=O)[C@@]12[C@@](C1(C)C)([C@]3([C@](O)([C@H](C)[C@H]2OC(CCC)=O)[C@]4([C@](O)(CC(CO)=C3)C(=O)C(C)=C4)[H])[H])[H]

> <molecular.weight>
504.61

> <boiling.point.predicted>
623.448±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.270±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
11.151±0.70    Most Acidic Temp: 25 °C

$$$$
