NP-MRD: Showing NP-Card for 9a-acetoxy OCT (NP0332421)

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Record Information

Version

2.0

Created at

2024-01-23 04:23:22 UTC

Updated at

2024-09-03 04:19:07 UTC

NP-MRD ID

NP0332421

Natural Product DOI

https://doi.org/10.57994/1640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9a-acetoxy OCT

Description

9A-acetoxy OCT 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 9a-acetoxy OCT.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232404232D          

 26 30  0  0  1  0            999 V2000
    1.0659    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    1.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7560    1.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -0.7881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8822   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3393    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2452    2.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    3.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -0.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2923   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.3175    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
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13  7  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
  7 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 10 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
M  END


  Mrv2104 01232404232D          

 26 30  0  0  1  0            999 V2000
    1.0659    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    1.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7560    1.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -0.7881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8822   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3393    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2452    2.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    3.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -0.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2923   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.3175    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
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13  7  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
  7 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 10 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC34C(C)[C@@H]5CC[C@@]3(C)[C@H](CC4(C1(C)C)[C@](C)(CC2)O5)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-13-16-8-9-19(5)17(24-14(2)23)12-22-18(3,4)15(11-21(13,19)22)7-10-20(22,6)25-16/h13,15-17H,7-12H2,1-6H3/t13?,15-,16-,17-,19-,20-,21?,22?/m0/s1

> <INCHI_KEY>
JQADOCPYZLHEGK-FNYUXMENSA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.511

> <EXACT_MASS>
346.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22248813755872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5R,8S,10S,13S)-5,10,15,16,16-pentamethyl-9-oxapentacyclo[6.6.1.1^{2,13}.0^{1,5}.0^{2,10}]hexadecan-4-yl acetate

> <JCHEM_LOGP>
3.6452620550000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.191635932643156

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
96.0975

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,8S,10S,13S)-5,10,15,16,16-pentamethyl-9-oxapentacyclo[6.6.1.1^{2,13}.0^{1,5}.0^{2,10}]hexadecan-4-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 23-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-24         0                                  
HETATM    1  C   UNK     0       1.990   1.409   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.488   1.054   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.979  -0.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.621   2.082   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       3.278   3.583   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       5.480   2.190   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.373   0.788   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.274  -0.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.561   0.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.877  -1.471   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.113  -0.295   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.845   1.352   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.323   1.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.100   3.270   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.054   2.986   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.058   4.526   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.726   5.299   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.729   6.839   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.390   4.532   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.682   1.866   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.077   0.304   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.771  -1.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.279  -2.641   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.276  -2.089   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.129  -1.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.427   0.593   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   21                                             
CONECT    3    2                                                            
CONECT    4    2    5    6   26                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13   21                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14    7   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20    2    7   22                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22   10                                                       
CONECT   25   22   26                                                       
CONECT   26   25    4                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₃

Average Mass

346.5110 Da

Monoisotopic Mass

346.25079 Da

IUPAC Name

(4S,5R,8S,10S,13S)-5,10,15,16,16-pentamethyl-9-oxapentacyclo[6.6.1.1^{2,13}.0^{1,5}.0^{2,10}]hexadecan-4-yl acetate

Traditional Name

(4S,5R,8S,10S,13S)-5,10,15,16,16-pentamethyl-9-oxapentacyclo[6.6.1.1^{2,13}.0^{1,5}.0^{2,10}]hexadecan-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12CC34C(C)[C@@H]5CC[C@@]3(C)[C@H](CC4(C1(C)C)[C@](C)(CC2)O5)OC(C)=O

InChI Identifier

InChI=1S/C22H34O3/c1-13-16-8-9-19(5)17(24-14(2)23)12-22-18(3,4)15(11-21(13,19)22)7-10-20(22,6)25-16/h13,15-17H,7-12H2,1-6H3/t13?,15-,16-,17-,19-,20-,21?,22?/m0/s1

InChI Key

JQADOCPYZLHEGK-FNYUXMENSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
TOCSY 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, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-29	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 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
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-27	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 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
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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, 600 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
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-26	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 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
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 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
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-25	View Spectrum
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 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
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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, 600 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
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 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
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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
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, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	View Spectrum
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	ctliu@stanford.edu	Stanford	Jack Liu	2024-01-23	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

3,11-cyclotaxane diterpenoid
8,9-secoeremophilane skeleton
Fatty alcohol ester
Secoiridoid-skeleton
Oxane
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.65	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.1 m³·mol⁻¹	ChemAxon
Polarizability	39.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

Showing NP-Card for 9a-acetoxy OCT (NP0332421)

MOL for NP0332421 (9a-acetoxy OCT)

3D MOL for NP0332421 (9a-acetoxy OCT)

3D SDF for NP0332421 (9a-acetoxy OCT)

3D-SDF for NP0332421 (9a-acetoxy OCT)

PDB for NP0332421 (9a-acetoxy OCT)

3D PDB for NP0332421 (9a-acetoxy OCT)

SMILES for NP0332421 (9a-acetoxy OCT)

INCHI for NP0332421 (9a-acetoxy OCT)

Structure for NP0332421 (9a-acetoxy OCT)

3D Structure for NP0332421 (9a-acetoxy OCT)