NP-MRD: Showing NP-Card for (1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate (NP0181184)

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Record Information

Version

2.0

Created at

2022-09-03 19:39:28 UTC

Updated at

2022-09-03 19:39:28 UTC

NP-MRD ID

NP0181184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate

Description

Gorgosta-5-ene-3beta,7alpha,11alpha,12beta,15alpha-pentol 11,15-diacetate, also known as gorgosta-5-ene-3β,7α,11α,12β,15α-pentol 11,15-diacetate, belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence. (1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate is found in Isis hippuris. Based on a literature review very few articles have been published on Gorgosta-5-ene-3beta,7alpha,11alpha,12beta,15alpha-pentol 11,15-diacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221392D          

 41 45  0  0  1  0            999 V2000
    2.8747    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032221392D          

 41 45  0  0  1  0            999 V2000
    2.8747    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241   -4.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -4.7223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7188   -5.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -4.9654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3669   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -5.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -6.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 23  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  1  0  0  0
 29 41  1  6  0  0  0
 41  5  1  1  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)[C@@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O7/c1-16(2)18(4)33(8)15-24(33)17(3)23-14-26(40-19(5)35)28-27-25(38)13-21-12-22(37)10-11-32(21,7)29(27)30(41-20(6)36)31(39)34(23,28)9/h13,16-18,22-31,37-39H,10-12,14-15H2,1-9H3/t17-,18+,22-,23+,24+,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+/m0/s1

> <INCHI_KEY>
ZOSWORMPBBODKL-UXJNTDHUSA-N

> <FORMULA>
C34H54O7

> <MOLECULAR_WEIGHT>
574.799

> <EXACT_MASS>
574.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.36814909180129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9S,10S,11S,12S,14R,15R,16S,17S)-17-(acetyloxy)-5,9,16-trihydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-12-yl acetate

> <JCHEM_LOGP>
3.558566614666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.600093426418297

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.647170295244976

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972665515890705

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
156.46820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9S,10S,11S,12S,14R,15R,16S,17S)-17-(acetyloxy)-5,9,16-trihydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.366   1.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.316   0.049   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.958  -0.678   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.578  -8.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.152  -8.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.075 -10.353   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.680  -9.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.551  -8.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.337 -10.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.866 -11.224   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.466 -11.818   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.245  -8.229   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.238  -9.406   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.729  -8.500   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    7   20   21   41                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   39                                                  
CONECT   29   28   30   41                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   28   40                                             
CONECT   40   39                                                            
CONECT   41   29    5   19                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
Gorgosta-5-ene-3b,7a,11a,12b,15a-pentol 11,15-diacetate	Generator
Gorgosta-5-ene-3b,7a,11a,12b,15a-pentol 11,15-diacetic acid	Generator
Gorgosta-5-ene-3beta,7alpha,11alpha,12beta,15alpha-pentol 11,15-diacetic acid	Generator
Gorgosta-5-ene-3β,7α,11α,12β,15α-pentol 11,15-diacetate	Generator
Gorgosta-5-ene-3β,7α,11α,12β,15α-pentol 11,15-diacetic acid	Generator

Chemical Formula

C₃₄H₅₄O₇

Average Mass

574.7990 Da

Monoisotopic Mass

574.38695 Da

IUPAC Name

(1S,2R,5S,9S,10S,11S,12S,14R,15R,16S,17S)-17-(acetyloxy)-5,9,16-trihydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-12-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)[C@@H](O)[C@]12C

InChI Identifier

InChI=1S/C34H54O7/c1-16(2)18(4)33(8)15-24(33)17(3)23-14-26(40-19(5)35)28-27-25(38)13-21-12-22(37)10-11-32(21,7)29(27)30(41-20(6)36)31(39)34(23,28)9/h13,16-18,22-31,37-39H,10-12,14-15H2,1-9H3/t17-,18+,22-,23+,24+,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+/m0/s1

InChI Key

ZOSWORMPBBODKL-UXJNTDHUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isis hippuris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Gorgostanes and derivatives

Direct Parent

Gorgostanes and derivatives

Alternative Parents

Substituents

Gorgostane-skeleton
Steroid ester
3-hydroxy-delta-5-steroid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
7-hydroxysteroid
12-beta-hydroxysteroid
Delta-5-steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	3.56	ChemAxon
pKa (Strongest Acidic)	13.65	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.47 m³·mol⁻¹	ChemAxon
Polarizability	66.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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Phenol Explorer Compound ID

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KNApSAcK ID

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Chemspider ID

9299805

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PubChem Compound

11124676

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate (NP0181184)

MOL for NP0181184 ((1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

3D MOL for NP0181184 ((1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

3D SDF for NP0181184 ((1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

3D-SDF for NP0181184 ((1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

PDB for NP0181184 ((1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

3D PDB for NP0181184 ((1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

SMILES for NP0181184 ((1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

INCHI for NP0181184 ((1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

Structure for NP0181184 ((1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

3D Structure for NP0181184 ((1r,3s,3as,3bs,4s,7s,9ar,9bs,10s,11s,11ar)-10-(acetyloxy)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)