NP-MRD: Showing NP-Card for (3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate (NP0351226)

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Record Information

Version

2.0

Created at

2025-06-28 17:35:15 UTC

Updated at

2025-07-24 18:40:02 UTC

NP-MRD ID

NP0351226

Natural Product DOI

https://doi.org/10.57994/4216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022310452D          

 46 49  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
    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  1  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
   -0.0513   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   13.0006    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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 12 24  1  0  0  0  0
  8 25  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 33  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 38  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  1  0  0  0
  2 46  1  0  0  0  0
M  END


  Mrv2104 01022310452D          

 46 49  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
    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  1  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
   -0.0513   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   13.0006    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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 12 24  1  0  0  0  0
  8 25  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 33  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 38  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  1  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351226

> <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](C)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/C33H45Cl2NO9/c1-19-26-27(44-25(39)8-6-7-22-9-11-23(12-10-22)36(17-15-34)18-16-35)29-32(4,41)14-13-24(42-20(2)37)33(29,5)30(43-21(3)38)28(26)45-31(19)40/h9-12,19,24,26-30,41H,6-8,13-18H2,1-5H3/t19-,24+,26+,27+,28+,29+,30+,32+,33-/m1/s1

> <INCHI_KEY>
HLGXOBGHXVYNHJ-RCJUWUOKSA-N

> <FORMULA>
C33H45Cl2NO9

> <MOLECULAR_WEIGHT>
670.62

> <EXACT_MASS>
669.2471374

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.32057250927576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.279223843999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.676087561092846

> <JCHEM_PKA_STRONGEST_BASIC>
1.7225653015450177

> <JCHEM_POLAR_SURFACE_AREA>
128.67000000000002

> <JCHEM_REFRACTIVITY>
166.9871

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-8,9-bis(acetyloxy)-5-hydroxy-3,5,8a-trimethyl-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                                 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       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  C   UNK     0       0.674  18.933   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.096  17.599   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.674  16.266   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.096  14.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.636  14.932   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.406  13.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.946  13.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.716  12.265   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.946  10.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.716   9.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.256   9.597   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -7.026   8.264   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -8.566   8.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0     -10.876   6.930   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -6.256   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.716   6.930   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -3.946   5.596   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0      -7.026  10.931   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.256  12.265   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.674  13.598   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.636  17.599   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -3.176  17.599   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -2.406  16.266   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.959  15.739   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.673  14.749   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.946  16.266   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.716  17.599   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.946  18.933   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.716  20.267   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.256  20.267   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.026  18.933   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.026  21.600   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.406  18.933   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.176  20.267   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.636  20.267   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.406  21.600   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.636  22.934   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.096  22.934   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.406  24.268   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.096  20.267   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.935  21.411   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   45                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   15   24                                                       
CONECT   24   23   12                                                       
CONECT   25    8                                                            
CONECT   26    6   27   28   38                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   26   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40    5   46                                                  
CONECT   46   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₃H₄₅Cl₂NO₉

Average Mass

670.6200 Da

Monoisotopic Mass

669.24714 Da

IUPAC Name

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

Traditional Name

(3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-8,9-bis(acetyloxy)-5-hydroxy-3,5,8a-trimethyl-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](C)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/C33H45Cl2NO9/c1-19-26-27(44-25(39)8-6-7-22-9-11-23(12-10-22)36(17-15-34)18-16-35)29-32(4,41)14-13-24(42-20(2)37)33(29,5)30(43-21(3)38)28(26)45-31(19)40/h9-12,19,24,26-30,41H,6-8,13-18H2,1-5H3/t19-,24+,26+,27+,28+,29+,30+,32+,33-/m1/s1

InChI Key

HLGXOBGHXVYNHJ-RCJUWUOKSA-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
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	¹³C NMR Spectrum (1D, 101 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	4.28	ChemAxon
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	166.99 m³·mol⁻¹	ChemAxon
Polarizability	70.32 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,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate (NP0351226)

MOL for NP0351226 ((3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D MOL for NP0351226 ((3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D SDF for NP0351226 ((3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D-SDF for NP0351226 ((3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

PDB for NP0351226 ((3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D PDB for NP0351226 ((3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

SMILES for NP0351226 ((3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

INCHI for NP0351226 ((3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

Structure for NP0351226 ((3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D Structure for NP0351226 ((3R,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-4-((4-(4-(bis(2-chloroethyl)amino)phenyl)butanoyl)oxy)-5-hydroxy-3,5,8a-trimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)