Mrv1652306031606362D          

 28 33  0  0  0  0            999 V2000
    3.0735   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609   -2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    0.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -1.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  3  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  7  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  1  0  0  0  0
 23  6  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25  9  1  0  0  0  0
 26 13  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043117

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC3C(C4CC4C4(O)CC(O)CCC34C)C1C1CC1C2(O)C#CCO

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,4-5,7-12H2,1-2H3

> <INCHI_KEY>
AEKIUMMMGNCKSL-UHFFFAOYSA-N

> <FORMULA>
C24H34O4

> <MOLECULAR_WEIGHT>
386.532

> <EXACT_MASS>
386.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.45530947453172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-(3-hydroxyprop-1-yn-1-yl)-10,14-dimethylhexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-5,7,15-triol

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.1665684663333336

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.892840542173413

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.607613007684826

> <JCHEM_PKA_STRONGEST_BASIC>
-2.726119772453016

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
106.09499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(3-hydroxyprop-1-yn-1-yl)-10,14-dimethylhexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-5,7,15-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5H-Dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-3,5,17-triol, octadecahydro-17-(3-hydroxy-1-propynyl)-10,13-dimethyl-, (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-

> <CAS>
82543-17-7

$$$$