Mrv1652305132018342D          

 33 36  0  0  0  0            999 V2000
10000.5692 9995.1712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.5692 9994.3462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3538 9994.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8387 9994.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5654 9993.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1415 9993.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8534 9994.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2893 9992.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4295 9994.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5654 9995.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4277 9993.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.4277 9993.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1421 9992.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8565 9993.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7155 9994.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0011 9993.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0011 9993.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.7155 9992.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8548 9995.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1404 9995.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1404 9994.3462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.8548 9993.9339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.0696 9995.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10004.2144 9995.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9280 9996.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4988 9997.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2144 9996.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4988 9996.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.7831 9996.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6403 9996.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0696 9996.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3538 9996.2512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.3538 9995.4262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 12  1  0  0  0  0
 15 11  1  0  0  0  0
 21 11  1  0  0  0  0
 14 22  1  0  0  0  0
 17  8  1  1  0  0  0
 11  9  1  1  0  0  0
 21  6  1  6  0  0  0
 22  7  1  1  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  6  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  6  0  0  0
 32 31  1  0  0  0  0
 33 23  1  6  0  0  0
 33 32  1  0  0  0  0
 33  1  1  0  0  0  0
 33  4  1  0  0  0  0
 19  1  1  0  0  0  0
  1 10  1  1  0  0  0
 22  2  1  0  0  0  0
  2  5  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0281797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
SGNBVLSWZMBQTH-ZRUUVFCLSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.41074371708444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
7.399908127000002

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
125.16509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0281797

> <GENERIC_NAME>
22,23-dihydrobrassicasterol

$$$$