Mrv1652309272007402D          

 25 27  0  0  0  0            999 V2000
 9990.1857 9991.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0459 9992.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7595 9991.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0459 9993.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9030 9990.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4709 9990.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.7564 9990.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1854 9990.5379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9990.9011 9989.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6155 9989.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6157 9992.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9013 9991.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9013 9990.9503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9991.6157 9990.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3302 9990.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3302 9991.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1845 9988.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9988.7564 9989.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1854 9989.7129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9988.9552 9988.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9963 9988.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4709 9989.3005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9988.1405 9988.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2544 9987.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.6250 9988.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  2  1  0  0  0  0
 13  5  1  6  0  0  0
 10 14  2  0  0  0  0
  8  1  1  1  0  0  0
 13  8  1  0  0  0  0
 19 17  1  6  0  0  0
  7 18  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
 22 20  1  6  0  0  0
 22 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 23  1  0  0  0  0
 23 25  1  0  0  0  0
 18 22  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019772

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(=O)OC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1

> <INCHI_KEY>
OVXRPXGVKBHGQO-UYWIDEMCSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.485

> <EXACT_MASS>
316.24023027

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29577859808209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
5.098459116333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102098610179723

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
95.98329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methyl abietate

> <CAS>
127-25-3

> <SYNONYMS>
methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate

$$$$