NP-MRD: Showing NP-Card for 5α,10β-diacetoxy-taxadien-13α-one (NP0332340)

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Record Information

Version

2.0

Created at

2024-01-05 04:01:14 UTC

Updated at

2024-09-03 04:18:51 UTC

NP-MRD ID

NP0332340

Natural Product DOI

https://doi.org/10.57994/1542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5α,10β-diacetoxy-taxadien-13α-one

Description

5α,10β-Diacetoxy-taxadien-13α-one belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. Based on a literature review very few articles have been published on 5α,10β-diacetoxy-taxadien-13α-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01052404012D          

 31 33  0  0  1  0            999 V2000
    3.6521    2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    3.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    2.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    3.0700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2959    3.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    2.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5680    1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3202    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    1.1290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1034    0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    3.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6907    3.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    4.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    4.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    4.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    4.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17  3  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 22  1  6  0  0  0
 13 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 23 31  2  0  0  0  0
M  END


  Mrv2104 01052404012D          

 31 33  0  0  1  0            999 V2000
    3.6521    2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    3.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    2.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    3.0700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2959    3.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    2.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5680    1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3202    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    1.1290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1034    0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    3.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6907    3.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    4.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    4.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    4.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    4.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17  3  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 22  1  6  0  0  0
 13 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 23 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332340

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC(=O)C(C)=C([C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-13-18-10-17-11-19(27)14(2)22(23(17,5)6)21(29-16(4)26)12-24(18,7)9-8-20(13)28-15(3)25/h17-18,20-21H,1,8-12H2,2-7H3/t17-,18-,20+,21+,24+/m1/s1

> <INCHI_KEY>
ANNLMEYPEWMBBM-UZALFNJHSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27277150031214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S,8S,10S)-5-(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-10-yl acetate

> <JCHEM_LOGP>
3.528493632333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.8254361353666155

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
110.18509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S,8S,10S)-5-(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JAN-24         0                                  
HETATM    1  C   UNK     0       6.817   4.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.277   4.345   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.681   3.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.273   3.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.309   2.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.830   4.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.681   6.036   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.331   5.265   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.171   3.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.062   5.731   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       8.019   7.270   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       6.438   5.945   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.079   5.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.794   3.573   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.331   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.712   2.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.308   2.108   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.660   0.608   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.134   0.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.257   1.217   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.485  -1.337   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       5.192   6.623   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       3.911   6.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.457   5.580   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.289   6.584   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.574   8.097   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.406   9.101   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.028   8.607   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.172   4.067   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.341   3.063   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.196   7.604   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9   10                                             
CONECT    3    2    4   17                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   10                                                       
CONECT    8    6                                                            
CONECT    9    2                                                            
CONECT   10    2    7   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   22   23                                             
CONECT   14   13   15   16   30                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    3   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13                                                            
CONECT   23   13   24   31                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29   14                                                       
CONECT   31   23                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₅

Average Mass

402.5310 Da

Monoisotopic Mass

402.24062 Da

IUPAC Name

(1R,3S,5S,8S,10S)-5-(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-10-yl acetate

Traditional Name

(1R,3S,5S,8S,10S)-5-(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-10-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12CC(=O)C(C)=C([C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)OC(C)=O)C2(C)C

InChI Identifier

InChI=1S/C24H34O5/c1-13-18-10-17-11-19(27)14(2)22(23(17,5)6)21(29-16(4)26)12-24(18,7)9-8-20(13)28-15(3)25/h17-18,20-21H,1,8-12H2,2-7H3/t17-,18-,20+,21+,24+/m1/s1

InChI Key

ANNLMEYPEWMBBM-UZALFNJHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-26	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-26	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-26	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Fatty alcohol ester
Cyclohexenone
Alpha-branched alpha,beta-unsaturated-ketone
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.53	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.19 m³·mol⁻¹	ChemAxon
Polarizability	44.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

Showing NP-Card for 5α,10β-diacetoxy-taxadien-13α-one (NP0332340)

MOL for NP0332340 (5α,10β-diacetoxy-taxadien-13α-one)

3D MOL for NP0332340 (5α,10β-diacetoxy-taxadien-13α-one)

3D SDF for NP0332340 (5α,10β-diacetoxy-taxadien-13α-one)

3D-SDF for NP0332340 (5α,10β-diacetoxy-taxadien-13α-one)

PDB for NP0332340 (5α,10β-diacetoxy-taxadien-13α-one)

3D PDB for NP0332340 (5α,10β-diacetoxy-taxadien-13α-one)

SMILES for NP0332340 (5α,10β-diacetoxy-taxadien-13α-one)

INCHI for NP0332340 (5α,10β-diacetoxy-taxadien-13α-one)

Structure for NP0332340 (5α,10β-diacetoxy-taxadien-13α-one)

3D Structure for NP0332340 (5α,10β-diacetoxy-taxadien-13α-one)