
 CHEMBL3138092

 87 91  0  0  0  0  0  0  0  0999 V2000
    1.0077    2.5250   -1.8873 C   0  0  0  0  0
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    5.9032    2.3942   -1.7367 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3138092

>  <PubChem CID>
76314983

>  <Formula>
C33H49NO4

>  <Molecular Weight>
523.758000

>  <IUPAC Name>
[(E)-3-phenylprop-2-enyl] N-[(3R)-3-[(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CCNC(=O)OCC=CC1=CC=CC=C1)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C

>  <Isomeric SMILES>
C[C@H](CCNC(=O)OC/C=C/C1=CC=CC=C1)C2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](CC5[C@@]4(CC[C@H](C5)O)C)O)C

>  <InChI Std. ID>
InChI=1S/C33H49NO4/c1-22(15-18-34-31(37)38-19-7-10-23-8-5-4-6-9-23)26-11-12-27-30-28(14-17-33(26,27)3)32(2)16-13-25(35)20-24(32)21-29(30)36/h4-10,22,24-30,35-36H,11-21H2,1-3H3,(H,34,37)/b10-7+/t22-,24?,25-,26?,27+,28+,29-,30+,32+,33-/m1/s1

>  <InChI Key>
CSHFDEXMEUXQFY-JZRDJVCKSA-N

