Mrv1652309022219162D          

 37 42  0  0  1  0            999 V2000
   12.3632   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2755    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0842    0.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6286    1.2171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8052    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3496    1.8543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9817    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175    2.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2619    3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706    2.4915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5261    1.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1583    1.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6138    0.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    1.7024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4362    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    2.4409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6585    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    2.6377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1109    2.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    2.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3751    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    1.4042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9811    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    2.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    2.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316    1.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6952    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633    1.8241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5409    2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9965    1.9556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8199    2.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 13 12  1  1  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  1  0  0  0
 34 31  1  1  0  0  0
 21 34  1  0  0  0  0
 17 34  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0159512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@@H](C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC(C)=O)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25-,27-,28-,29+,30-/m0/s1

> <INCHI_KEY>
HRJBSUKSBJIMML-JQXFSTGHSA-N

> <FORMULA>
C30H48O7

> <MOLECULAR_WEIGHT>
520.707

> <EXACT_MASS>
520.340003886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.60656983015856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,15'R,16'S,18'S)-7',11',16'-trihydroxy-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15'-yl acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.639532664666665

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.186753284123444

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.834367008869677

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3101939528241605

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
137.35150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,15'R,16'S,18'S)-7',11',16'-trihydroxy-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15'-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0159512

> <GENERIC_NAME>
(1's,2s,2's,4s,4's,7'r,8'r,9's,11's,12's,13's,15'r,16's,18's)-7',11',16'-trihydroxy-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-15'-yl acetate

$$$$