NMPC 1215-Lup-20(29)-en-3β-ol (Lup-20(29)-en-3-ol) (521518)
 OpenBabel01112406103D

 81 85  0  0  1  0  0  0  0  0999 V2000
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    0.2017    1.9066   -4.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    5.2433   -2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058    6.2716   -3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4262    7.2732   -8.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6092    5.7771   -8.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    8.0727   -8.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
521518

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
766

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAEAIAAQAAQAAEgAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3a,5a,5b,8,8,11a-hexamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3<I>a</I>,5<I>a</I>,5<I>b</I>,8,8,11<I>a</I>-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7<I>a</I>,9,10,11,11<I>b</I>,12,13,13<I>a</I>,13<I>b</I>-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_NAME>
3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MQYXUWHLBZFQQO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
9.9

>  <PUBCHEM_EXACT_MASS>
426.386166214

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H50O

>  <PUBCHEM_MOLECULAR_WEIGHT>
426.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.386166214

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
24  1  3
16  27  3
2  19  3
3  20  3
4  12  3
5  13  3
6  23  3
7  16  3
8  26  3
9  15  3

$$$$
