NP-MRD: Showing NP-Card for (3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate (NP0351141)

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Record Information

Version

2.0

Created at

2025-06-09 17:41:50 UTC

Updated at

2025-07-24 18:38:42 UTC

NP-MRD ID

NP0351141

Natural Product DOI

https://doi.org/10.57994/4130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate

Description

Based on a literature review very few articles have been published on (3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01012318292D          

 48 51  0  0  1  0            999 V2000
    1.9689   11.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   11.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   10.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7813    9.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    8.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    8.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   10.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0513    9.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3612    8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    2.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    9.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7013    9.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    8.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5136    8.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    7.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   10.1427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5263   10.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   11.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   10.1427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7013   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   10.8572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2888   11.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   12.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   10.8572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5007   11.4703    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 10 27  2  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 40 35  1  0  0  0  0
 28 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 47 42  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  1  0  0  0
  2 48  1  0  0  0  0
M  END


  Mrv2104 01012318292D          

 48 51  0  0  1  0            999 V2000
    1.9689   11.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   11.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   10.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7813    9.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    8.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    8.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   10.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0513    9.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3612    8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    2.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    9.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7013    9.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    8.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5136    8.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    7.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   10.1427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5263   10.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   11.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   10.1427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7013   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   10.8572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2888   11.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   12.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   10.8572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5007   11.4703    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 10 27  2  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 40 35  1  0  0  0  0
 28 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 47 42  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  1  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H](OC(=O)CCCC3=CC=C(C=C3)N(CCCl)CCCl)[C@@H]3[C@@H](COC)C(=O)O[C@@H]3[C@H](OC(C)=O)[C@]1(C)[C@H](CC[C@]2(C)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H47Cl2NO10/c1-20(38)44-25-13-14-33(3,42)30-28(27-24(19-43-5)32(41)47-29(27)31(34(25,30)4)45-21(2)39)46-26(40)8-6-7-22-9-11-23(12-10-22)37(17-15-35)18-16-36/h9-12,24-25,27-31,42H,6-8,13-19H2,1-5H3/t24-,25+,27+,28+,29+,30-,31+,33+,34-/m1/s1

> <INCHI_KEY>
WPKPLRWWIFJEDK-RADCDSCISA-N

> <FORMULA>
C34H47Cl2NO10

> <MOLECULAR_WEIGHT>
700.65

> <EXACT_MASS>
699.2577021

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.63830504745391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.641579191

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.676085495301205

> <JCHEM_PKA_STRONGEST_BASIC>
1.72256594517985

> <JCHEM_POLAR_SURFACE_AREA>
137.9

> <JCHEM_REFRACTIVITY>
173.513

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8,9-bis(acetyloxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxo-octahydro-3H-naphtho[2,3-b]furan-4-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       3.675  21.555   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.342  20.785   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.181  19.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.325  18.223   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.005  16.716   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.149  15.686   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.674  18.933   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.096  17.599   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.674  16.266   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.096  14.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.636  14.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.406  13.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.946  13.598   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.716  12.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.946  10.931   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.716   9.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.256   9.597   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -7.026   8.264   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -8.566   8.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0     -10.876   6.930   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      -6.256   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.716   6.930   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -3.946   5.596   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0      -7.026  10.931   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.256  12.265   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.674  13.598   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.636  17.599   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -3.176  17.599   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -2.406  16.266   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.959  15.739   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.673  14.749   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.946  16.266   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.716  17.599   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.946  18.933   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.716  20.267   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.256  20.267   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.026  18.933   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.026  21.600   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.406  18.933   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.176  20.267   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.636  20.267   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.406  21.600   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.636  22.934   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.406  24.268   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.096  22.934   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.096  20.267   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.935  21.411   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8   47                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   17   26                                                       
CONECT   26   25   14                                                       
CONECT   27   10                                                            
CONECT   28    8   29   30   40                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   28   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42    7   48                                                  
CONECT   48   47    2                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
(3S,3AS,4S,4ar,5S,8S,8as,9R,9as)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetic acid	Generator

Chemical Formula

C₃₄H₄₇Cl₂NO₁₀

Average Mass

700.6500 Da

Monoisotopic Mass

699.25770 Da

IUPAC Name

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

Traditional Name

(3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8,9-bis(acetyloxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxo-octahydro-3H-naphtho[2,3-b]furan-4-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@@H](OC(=O)CCCC3=CC=C(C=C3)N(CCCl)CCCl)[C@@H]3[C@@H](COC)C(=O)O[C@@H]3[C@H](OC(C)=O)[C@]1(C)[C@H](CC[C@]2(C)O)OC(C)=O

InChI Identifier

InChI=1S/C34H47Cl2NO10/c1-20(38)44-25-13-14-33(3,42)30-28(27-24(19-43-5)32(41)47-29(27)31(34(25,30)4)45-21(2)39)46-26(40)8-6-7-22-9-11-23(12-10-22)37(17-15-35)18-16-36/h9-12,24-25,27-31,42H,6-8,13-19H2,1-5H3/t24-,25+,27+,28+,29+,30-,31+,33+,34-/m1/s1

InChI Key

WPKPLRWWIFJEDK-RADCDSCISA-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
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
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
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
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 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	3.64	ChemAxon
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.9 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	173.51 m³·mol⁻¹	ChemAxon
Polarizability	72.64 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,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate (NP0351141)

MOL for NP0351141 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D MOL for NP0351141 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D SDF for NP0351141 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D-SDF for NP0351141 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

PDB for NP0351141 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D PDB for NP0351141 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

SMILES for NP0351141 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

INCHI for NP0351141 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

Structure for NP0351141 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D Structure for NP0351141 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3-(methoxymethyl)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)