Mrv2104 05252301512D
27 30 0 0 1 0 999 V2000
0.0376 0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 2.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0064 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 2.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2633 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7064 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1122 1.7153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8738 0.2476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7737 1.5993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6424 0.5675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9610 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 1.3902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3854 0.2090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2843 0.8584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9230 -0.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7607 -0.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7370 -1.1760 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.3703 2.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0813 0.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 -0.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
18 2 1 6 0 0 0
19 3 1 1 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
13 5 1 0 0 0 0
15 6 1 0 0 0 0
18 7 1 0 0 0 0
19 8 1 0 0 0 0
9 12 1 0 0 0 0
20 9 1 0 0 0 0
13 10 1 0 0 0 0
20 10 1 6 0 0 0
14 11 1 6 0 0 0
11 21 2 0 0 0 0
13 12 1 0 0 0 0
13 24 1 1 0 0 0
14 25 1 1 0 0 0
16 14 1 0 0 0 0
14 20 1 0 0 0 0
15 26 1 6 0 0 0
18 15 1 0 0 0 0
20 15 1 0 0 0 0
16 27 1 6 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
19 17 1 6 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
M CHG 1 23 -1
M END
> <DATABASE_ID>
NP0334359
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12C[C@]3(CC1=C)[C@@]([H])(CC2)[C@@]1(C)CCC[C@](C)(C([O-])=O)[C@@]1([H])[C@]3([H])C=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18-,19+,20+/m1/s1
> <INCHI_KEY>
ZCTUNYRXJKLWPY-KWTCDADXSA-M
> <FORMULA>
C20H27O3
> <MOLECULAR_WEIGHT>
315.434
> <EXACT_MASS>
315.196568309
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
12.149589483620788
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,3S,4S,8R,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylate
> <JCHEM_LOGP>
3.4273903603333338
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.880116458276678
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.617199326033329
> <JCHEM_PKA_STRONGEST_BASIC>
-7.041050560068249
> <JCHEM_POLAR_SURFACE_AREA>
57.2
> <JCHEM_REFRACTIVITY>
98.91419999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4S,8R,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$