Mrv2104 05262311102D
35 38 0 0 0 0 999 V2000
-1.4838 -7.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 -7.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 -8.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 -8.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 -7.7094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0548 -7.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 -8.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -8.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -7.7094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6596 -6.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 -6.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 -7.2969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3741 -6.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 -6.0594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0886 -7.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 -7.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 -6.4719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8030 -4.8218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0886 -5.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 -6.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 -5.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 -3.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 -4.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 -3.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 -4.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 -6.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 -6.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9127 -7.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6272 -7.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9127 -6.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 -9.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 -8.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 -6.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -6.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 -8.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 4 1 1 0 0 0
1 5 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 12 1 0 0 0 0
6 9 1 0 0 0 0
11 6 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
14 17 1 0 0 0 0
19 14 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 6 0 0 0
18 23 1 1 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
17 26 1 1 0 0 0
5 27 1 1 0 0 0
2 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
3 31 2 0 0 0 0
3 32 1 0 0 0 0
14 33 1 1 0 0 0
9 34 1 1 0 0 0
12 35 1 6 0 0 0
M END
> <DATABASE_ID>
NP0336966
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@](C)(CCC(O)=O)C(CC[C@@]12C)C(C)=C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20?,22-,23?,26+,27-,28-,29+,30+/s2
> <INCHI_KEY>
ASOUKQDZWGOCBR-MOMVQDDYNA-N
> <FORMULA>
C30H46O4
> <MOLECULAR_WEIGHT>
470.694
> <EXACT_MASS>
470.339609961
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
55.422307960152125
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid
> <JCHEM_LOGP>
6.766004372
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.062867977056491
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.423693747125916
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
135.48
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$