Mrv2104 12142312022D
29 32 0 0 1 0 999 V2000
5.7321 1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0460 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5422 0.1579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9863 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1804 0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9305 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 -0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 -1.3594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5088 -0.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6450 0.3308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1175 1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 1.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 -1.3781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6825 -2.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1736 -2.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 -2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 -3.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 -0.7248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0683 0.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 -0.0346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3512 0.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1426 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 -1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2922 -0.6284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8481 -1.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2731 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 6 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
8 7 1 0 0 0 0
8 9 1 1 0 0 0
10 9 1 0 0 0 0
10 11 1 6 0 0 0
11 12 1 0 0 0 0
13 8 1 0 0 0 0
13 14 1 6 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
13 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 6 1 6 0 0 0
20 10 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
18 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
3 27 1 0 0 0 0
27 7 1 0 0 0 0
27 28 1 6 0 0 0
3 29 1 1 0 0 0
M END
> <DATABASE_ID>
NP0332226
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12[C@@H](OC(C)=O)[C@@H]3O[C@@H](OC)[C@@]1(CCCC2(C)C)C1=C3[C@@H](O)[C@](C)(CC1)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-7-22(5)12-9-14-15(19(22)25)16-17(27-13(2)24)18-21(3,4)10-8-11-23(14,18)20(26-6)28-16/h7,16-20,25H,1,8-12H2,2-6H3/t16-,17+,18+,19-,20-,22+,23+/m1/s1
> <INCHI_KEY>
IZSBKYZRCSAZIG-GYZPGWJCSA-N
> <FORMULA>
C23H34O5
> <MOLECULAR_WEIGHT>
390.52
> <EXACT_MASS>
390.240624195
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
43.31202386033972
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,5R,6S,8R,9R,10S,15R)-5-ethenyl-6-hydroxy-15-methoxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadec-2(7)-en-9-yl acetate
> <JCHEM_LOGP>
3.130129992333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.00668825138574
> <JCHEM_PKA_STRONGEST_BASIC>
-3.233274558843878
> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001
> <JCHEM_REFRACTIVITY>
105.7097
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6S,8R,9R,10S,15R)-5-ethenyl-6-hydroxy-15-methoxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadec-2(7)-en-9-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$