NP-MRD: Showing NP-Card for (3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate (NP0351219)

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Record Information

Version

2.0

Created at

2025-06-28 17:30:38 UTC

Updated at

2025-07-24 18:37:57 UTC

NP-MRD ID

NP0351219

Natural Product DOI

https://doi.org/10.57994/4209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate

Description

Based on a literature review very few articles have been published on (3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022310402D          

 45 48  0  0  1  0            999 V2000
   -9.2393   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4143   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9293   -1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1843   -0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5316   -0.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9293   -2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 26 38  1  0  0  0  0
 22 39  2  0  0  0  0
 40 20  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  6  0  0  0
 42 40  1  0  0  0  0
 42 43  1  1  0  0  0
 44 42  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  1  0  0  0
  2 45  1  0  0  0  0
M  END


  Mrv2104 01022310402D          

 45 48  0  0  1  0            999 V2000
   -9.2393   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4143   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9293   -1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1843   -0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5316   -0.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9293   -2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 26 38  1  0  0  0  0
 22 39  2  0  0  0  0
 40 20  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  6  0  0  0
 42 40  1  0  0  0  0
 42 43  1  1  0  0  0
 44 42  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  1  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H]3[C@@H](C)C(=O)O[C@@H]3[C@H](O)[C@]1(C)[C@H](CC[C@]2(C)O)OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C33H47Cl2NO8/c1-19(2)30(39)43-26-25-20(3)31(40)44-27(25)29(38)33(5)23(13-14-32(4,41)28(26)33)42-24(37)8-6-7-21-9-11-22(12-10-21)36(17-15-34)18-16-35/h9-12,19-20,23,25-29,38,41H,6-8,13-18H2,1-5H3/t20-,23+,25+,26+,27+,28-,29+,32+,33-/m1/s1

> <INCHI_KEY>
AXEDBBOFARBQTE-HVRVVXBOSA-N

> <FORMULA>
C33H47Cl2NO8

> <MOLECULAR_WEIGHT>
656.64

> <EXACT_MASS>
655.2678729

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.24443156436803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-3,5,8a-trimethyl-4-[(2-methylpropanoyl)oxy]-2-oxo-dodecahydronaphtho[2,3-b]furan-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

> <JCHEM_LOGP>
5.081620558999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.719451996648775

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.590109815961394

> <JCHEM_PKA_STRONGEST_BASIC>
1.7225653006162545

> <JCHEM_POLAR_SURFACE_AREA>
122.60000000000002

> <JCHEM_REFRACTIVITY>
167.03699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-3,5,8a-trimethyl-4-[(2-methylpropanoyl)oxy]-2-oxo-octahydro-3H-naphtho[2,3-b]furan-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0     -17.247  -3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -15.707  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.801  -2.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.277  -1.139   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.326  -1.130   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.346  -1.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0      -6.668   2.310   0.000  0.00  0.00          Cl+0
HETATM   34  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   37  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -14.801  -5.096   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    6   14   15   40                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   29   38                                                       
CONECT   38   37   26                                                       
CONECT   39   22                                                            
CONECT   40   20   13   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    5   45                                                  
CONECT   45   44    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
(3R,3AS,4S,4ar,5S,8S,8ar,9R,9as)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoic acid	Generator

Chemical Formula

C₃₃H₄₇Cl₂NO₈

Average Mass

656.6400 Da

Monoisotopic Mass

655.26787 Da

IUPAC Name

(3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-3,5,8a-trimethyl-4-[(2-methylpropanoyl)oxy]-2-oxo-dodecahydronaphtho[2,3-b]furan-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

Traditional Name

(3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-3,5,8a-trimethyl-4-[(2-methylpropanoyl)oxy]-2-oxo-octahydro-3H-naphtho[2,3-b]furan-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H]3[C@@H](C)C(=O)O[C@@H]3[C@H](O)[C@]1(C)[C@H](CC[C@]2(C)O)OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

InChI Identifier

InChI=1S/C33H47Cl2NO8/c1-19(2)30(39)43-26-25-20(3)31(40)44-27(25)29(38)33(5)23(13-14-32(4,41)28(26)33)42-24(37)8-6-7-21-9-11-22(12-10-21)36(17-15-34)18-16-35/h9-12,19-20,23,25-29,38,41H,6-8,13-18H2,1-5H3/t20-,23+,25+,26+,27+,28-,29+,32+,33-/m1/s1

InChI Key

AXEDBBOFARBQTE-HVRVVXBOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.08	ChemAxon
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	167.04 m³·mol⁻¹	ChemAxon
Polarizability	69.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate (NP0351219)

MOL for NP0351219 ((3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

3D MOL for NP0351219 ((3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

3D SDF for NP0351219 ((3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

3D-SDF for NP0351219 ((3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

PDB for NP0351219 ((3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

3D PDB for NP0351219 ((3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

SMILES for NP0351219 ((3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

INCHI for NP0351219 ((3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

Structure for NP0351219 ((3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

3D Structure for NP0351219 ((3R,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)