Mrv2104 01212303452D
35 40 0 0 1 0 999 V2000
6.5060 0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8788 0.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2516 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8006 -1.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9769 -1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6041 -0.3964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1531 -1.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0551 0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6823 1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8585 1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7803 -0.3512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6845 -1.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3796 -1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 -0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -0.2385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5382 0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 1.1052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3472 1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1353 1.1255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8747 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0665 2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4778 0.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0118 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -0.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0754 -0.5318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8340 -0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9326 -1.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8879 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5264 0.1590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3501 0.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1536 0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3298 0.9401 0.0000 C 0 0 0 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
6 5 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
2 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
12 11 1 0 0 0 0
6 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 6 0 0 0
16 17 1 0 0 0 0
11 17 1 0 0 0 0
18 17 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
16 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
16 26 1 0 0 0 0
26 27 2 0 0 0 0
28 3 1 0 0 0 0
28 29 1 6 0 0 0
29 30 1 0 0 0 0
28 31 1 1 0 0 0
28 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
2 35 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333106
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1C2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]22CC[C@]1(CO)OC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-18-23-19-6-7-21-25(2)10-9-22(33)26(3,16-31)20(25)8-11-28(21,5)27(19,4)12-13-29(23)14-15-30(18,17-32)35-24(29)34/h6,18,20-23,31-33H,7-17H2,1-5H3/t18-,20?,21?,22+,23?,25+,26-,27-,28-,29-,30-/m1/s1
> <INCHI_KEY>
NHYXFJRQKGUFOS-RYFAQFCMSA-N
> <FORMULA>
C30H46O5
> <MOLECULAR_WEIGHT>
486.693
> <EXACT_MASS>
486.334524581
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
56.246714913613346
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4S,5R,9S,10S,13R,19R,20S)-10-hydroxy-9,20-bis(hydroxymethyl)-4,5,9,13,19-pentamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-22-one
> <JCHEM_LOGP>
3.603388186000001
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.670176773535797
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10259208607379
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
135.20629999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,9S,10S,13R,19R,20S)-10-hydroxy-9,20-bis(hydroxymethyl)-4,5,9,13,19-pentamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-22-one
> <JCHEM_VEBER_RULE>
0
$$$$