NP-MRD: Showing NP-Card for (3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate (NP0351138)

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Record Information

Version

2.0

Created at

2025-06-09 17:30:00 UTC

Updated at

2025-07-24 18:38:21 UTC

NP-MRD ID

NP0351138

Natural Product DOI

https://doi.org/10.57994/4127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01012318172D          

 47 50  0  0  1  0            999 V2000
    2.8334   -3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -2.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0484   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -4.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    3.3000    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9639   -0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7565   -1.7895    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  3  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  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  1  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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 28 40  1  0  0  0  0
 24 41  2  0  0  0  0
 42 22  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  6  0  0  0
 44 42  1  0  0  0  0
 44 45  1  1  0  0  0
 46 44  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  1  0  0  0
  2 47  1  0  0  0  0
M  END


  Mrv2104 01012318172D          

 47 50  0  0  1  0            999 V2000
    2.8334   -3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -2.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0484   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -4.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    3.3000    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9639   -0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7565   -1.7895    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  3  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  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  1  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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 28 40  1  0  0  0  0
 24 41  2  0  0  0  0
 42 22  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  6  0  0  0
 44 42  1  0  0  0  0
 44 45  1  1  0  0  0
 46 44  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  1  0  0  0
  2 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H]3[C@@H](COC)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/C34H49Cl2NO9/c1-20(2)31(40)45-27-26-23(19-43-5)32(41)46-28(26)30(39)34(4)24(13-14-33(3,42)29(27)34)44-25(38)8-6-7-21-9-11-22(12-10-21)37(17-15-35)18-16-36/h9-12,20,23-24,26-30,39,42H,6-8,13-19H2,1-5H3/t23-,24+,26+,27+,28+,29-,30+,33+,34-/m1/s1

> <INCHI_KEY>
FZMCMTDAVYKJOO-XZTSLPGXSA-N

> <FORMULA>
C34H49Cl2NO9

> <MOLECULAR_WEIGHT>
686.66

> <EXACT_MASS>
685.2784376

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.08005178153806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.443975905999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.719438632878868

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.589981274845238

> <JCHEM_PKA_STRONGEST_BASIC>
1.7225659442510826

> <JCHEM_POLAR_SURFACE_AREA>
131.83

> <JCHEM_REFRACTIVITY>
173.56289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-3-(methoxymethyl)-5,8a-dimethyl-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                                 01-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JAN-23         0                                  
HETATM    1  O   UNK     0       5.289  -6.081   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.519  -4.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.988  -4.586   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.957  -5.731   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.433  -7.195   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.403  -8.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.527  -1.447   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   3.850   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   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   35 Cl   UNK     0       2.667  13.860   0.000  0.00  0.00          Cl+0
HETATM   36  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   38 Cl   UNK     0       8.002  13.860   0.000  0.00  0.00          Cl+0
HETATM   39  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.533  -0.931   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.145  -3.340   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8   46                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15    8   16   17   42                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   31   40                                                       
CONECT   40   39   28                                                       
CONECT   41   24                                                            
CONECT   42   22   15   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    7   47                                                  
CONECT   47   46    2                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₄H₄₉Cl₂NO₉

Average Mass

686.6600 Da

Monoisotopic Mass

685.27844 Da

IUPAC Name

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

Traditional Name

(3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-3-(methoxymethyl)-5,8a-dimethyl-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](COC)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/C34H49Cl2NO9/c1-20(2)31(40)45-27-26-23(19-43-5)32(41)46-28(26)30(39)34(4)24(13-14-33(3,42)29(27)34)44-25(38)8-6-7-21-9-11-22(12-10-21)37(17-15-35)18-16-36/h9-12,20,23-24,26-30,39,42H,6-8,13-19H2,1-5H3/t23-,24+,26+,27+,28+,29-,30+,33+,34-/m1/s1

InChI Key

FZMCMTDAVYKJOO-XZTSLPGXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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

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	4.44	ChemAxon
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.83 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	173.56 m³·mol⁻¹	ChemAxon
Polarizability	72.08 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 (3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate (NP0351138)

MOL for NP0351138 ((3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

3D MOL for NP0351138 ((3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

3D SDF for NP0351138 ((3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

3D-SDF for NP0351138 ((3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

PDB for NP0351138 ((3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

3D PDB for NP0351138 ((3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

SMILES for NP0351138 ((3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

INCHI for NP0351138 ((3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

Structure for NP0351138 ((3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)

3D Structure for NP0351138 ((3S,3aS,4S,4aR,5S,8S,8aR,9R,9aS)-5,9-dihydroxy-4-(isobutyryloxy)-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8-yl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate)