Demissidine
  Mrv2104 06072104272D          

 29 34  0  0  1  0            999 V2000
    9.3080   -1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5766   -2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3655   -2.3762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0727   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7943   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086   -3.1762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5302   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1015   -3.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799   -3.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -3.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1266   -4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377   -3.9043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6306   -4.3292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6449   -5.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378   -5.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163   -5.1790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5090   -5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -5.2040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0804   -5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -4.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -4.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1874   -3.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -3.9293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8946   -3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -3.0795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3953   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034   -2.8108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 10  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000848

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
JALVTHFTYRPDMB-HRRTYWNUSA-N

> <FORMULA>
C27H45NO

> <MOLECULAR_WEIGHT>
399.663

> <EXACT_MASS>
399.350115073

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999963488951401

> <JCHEM_AVERAGE_POLARIZABILITY>
50.32449176778677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-ol

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.288114703000001

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
12.437052139202105

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
120.00739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$