Mrv2104 06072104232D          

 33 36  0  0  0  0            999 V2000
 9999.976210000.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263810000.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5493 9999.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9997.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9999.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8371 9998.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8371 9997.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9997.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9997.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9998.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9784 9999.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9783 9999.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7630 9998.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2478 9999.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763010000.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763010001.0596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478710001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192310001.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010001.4701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.623710001.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337310001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623710000.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010002.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049410001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478710000.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 11  3  1  1  0  0  0
  8 13  1  0  0  0  0
 13  4  1  6  0  0  0
 18  5  1  1  0  0  0
 12 15  1  0  0  0  0
  9 14  1  0  0  0  0
 14  2  1  1  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 24 32  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 20  6  1  6  0  0  0
 18 20  1  0  0  0  0
  7 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000472

> <DATABASE_NAME>
phytohub

> <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=1/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-/s2

> <INCHI_KEY>
SGNBVLSWZMBQTH-RWVZYBNDNA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.691

> <EXACT_MASS>
400.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.000170158472517e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
52.25560278368588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R,5R)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
7.399908127000002

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243770292629

> <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>
campesterol

> <JCHEM_VEBER_RULE>
1

$$$$