NP-MRD: Showing NP-Card for 2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid (NP0308450)

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Record Information

Version

2.0

Created at

2022-09-11 02:13:07 UTC

Updated at

2022-09-11 02:13:08 UTC

NP-MRD ID

NP0308450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid

Description

2-[9-Hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-ylidene]-N-(2-hydroxyethyl)ethanimidic acid belongs to the class of organic compounds known as 7-hydroxysteroids. These are steroids carrying a hydroxyl group at the 7-position of the steroid backbone. 2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid is found in Erythrophleum fordii. 2-[9-Hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-ylidene]-N-(2-hydroxyethyl)ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515472D          

 57 62  0  0  0  0            999 V2000
   -6.3931   -7.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178   -7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746   -6.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066   -6.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -7.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -0.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -0.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    1.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -4.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -6.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -6.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -7.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -6.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -7.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -7.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -7.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -6.4895    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 15 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 12 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  5 57  1  0  0  0  0
 10 57  1  0  0  0  0
M  END

     RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
  -10.5978    2.8834   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9356    1.7051   -0.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5148    0.7286   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7509    0.8976   -2.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8039   -0.4947   -1.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8216   -1.2208   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259   -1.3192   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -0.9209   -2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -1.5634   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -0.9643   -0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7959   -2.1782    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927   -0.2998    0.4842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4964    0.6175   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372    0.8633    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    0.4268    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -0.1393    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -0.5248    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -1.1672    3.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -0.3046    0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -0.7603    0.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9103    0.5466    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.2656    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -0.6499    0.7265 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0205   -2.0191    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.2105    0.4148 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1428    0.0258    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722    0.8580    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437    0.6695    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2365    0.5042   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5768    0.3453   -0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939    0.1940   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5143    1.3437   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2747    2.5628   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.7707   -0.5282 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1998    2.4304   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008    0.9473   -0.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9026    0.4208   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.8166   -2.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -0.7445   -1.7582 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6295   -1.9101   -1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -0.4634   -0.5222 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7473   -1.0560   -0.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9144   -0.2627   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -2.4596   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6431    2.7060   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5932   -0.5245    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3679   -1.9408   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4252   -2.3937   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1204   -1.1481   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3896   -2.6630   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561   -1.5481   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073   -2.6218    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2529   -1.8871    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850   -2.9546    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -1.1619    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151    1.6043   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8846   -1.0773   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5079    0.5687    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241515472D          

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M  END
> <DATABASE_ID>
NP0308450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCCC2(C)C3CCC(=CC(=O)OC4CCC5(C)C6CCC(=CC(=O)NCCO)C(C)C6C(=O)C(O)C5C4(C)C(=O)OC)C(C)C3C(O)C(=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C44H63NO12/c1-22-24(20-29(47)45-18-19-46)10-12-27-31(22)34(50)36(52)38-42(27,4)17-14-28(44(38,6)40(54)56-8)57-30(48)21-25-11-13-26-32(23(25)2)33(49)35(51)37-41(26,3)15-9-16-43(37,5)39(53)55-7/h20-23,26-28,31-33,36-38,46,49,52H,9-19H2,1-8H3,(H,45,47)

> <INCHI_KEY>
DSUWRERNGPKLOK-UHFFFAOYSA-N

> <FORMULA>
C44H63NO12

> <MOLECULAR_WEIGHT>
797.983

> <EXACT_MASS>
797.435026473

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.02785275788452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-hydroxy-2-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-9-oxo-tetradecahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
4.047983320999999

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.408931547292976

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.809078118101844

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08776671886158072

> <JCHEM_POLAR_SURFACE_AREA>
202.82999999999998

> <JCHEM_REFRACTIVITY>
208.75030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-hydroxy-2-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-9-oxo-decahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -11.934 -14.684   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.487 -14.157   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.219 -12.640   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -11.399 -11.650   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.772 -12.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.505 -13.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.542 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.772  -9.446   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.232  -9.446   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.462 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.692  -9.446   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.922 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.152  -9.446   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.612  -9.446   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.842 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.302 -10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.468 -12.114   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.302 -13.447   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.008 -12.114   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.778 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.008  -9.446   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.778  -8.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.318  -8.113   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.548  -6.779   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.088  -6.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.318  -5.445   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.088  -4.112   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.628  -4.112   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.398  -2.778   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.628  -1.444   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.088  -1.444   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       7.398  -0.111   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.628   1.223   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.398   2.557   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.938   2.557   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.398  -5.445   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.938  -5.445   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.628  -6.779   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.398  -8.113   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.938  -8.113   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.628  -9.446   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.398 -10.780   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.088  -9.446   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.318 -10.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.624 -11.596   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.372 -12.319   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.066 -13.135   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.731 -13.042   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.785 -14.581   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.612 -12.114   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.842 -13.447   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.152 -12.114   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.922 -13.447   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.152 -14.781   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.462 -13.447   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.232 -14.781   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.232 -12.114   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   57                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   57                                             
CONECT   11   10                                                            
CONECT   12   10   13   52                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   43                                             
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   25   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   23   44                                                  
CONECT   44   43   20   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   15   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   12   53                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    5   10                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
2-[9-Hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-ylidene]-N-(2-hydroxyethyl)ethanimidate	Generator

Chemical Formula

C₄₄H₆₃NO₁₂

Average Mass

797.9830 Da

Monoisotopic Mass

797.43503 Da

IUPAC Name

methyl 10-hydroxy-2-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-9-oxo-tetradecahydrophenanthrene-1-carboxylate

Traditional Name

methyl 10-hydroxy-2-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-9-oxo-decahydrophenanthrene-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(C)CCCC2(C)C3CCC(=CC(=O)OC4CCC5(C)C6CCC(=CC(=O)NCCO)C(C)C6C(=O)C(O)C5C4(C)C(=O)OC)C(C)C3C(O)C(=O)C12

InChI Identifier

InChI=1S/C44H63NO12/c1-22-24(20-29(47)45-18-19-46)10-12-27-31(22)34(50)36(52)38-42(27,4)17-14-28(44(38,6)40(54)56-8)57-30(48)21-25-11-13-26-32(23(25)2)33(49)35(51)37-41(26,3)15-9-16-43(37,5)39(53)55-7/h20-23,26-28,31-33,36-38,46,49,52H,9-19H2,1-8H3,(H,45,47)

InChI Key

DSUWRERNGPKLOK-UHFFFAOYSA-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
Erythrophleum fordii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxysteroids. These are steroids carrying a hydroxyl group at the 7-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

7-hydroxysteroids

Alternative Parents

Substituents

Cassane diterpenoid
Diterpenoid
7-hydroxysteroid
Hydrophenanthrene
Phenanthrene
Tricarboxylic acid or derivatives
N-acylethanolamine
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketone
Alkanolamine
Carboxylic acid derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
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	3.06	ALOGPS
logP	4.05	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	-0.088	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	202.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	208.75 m³·mol⁻¹	ChemAxon
Polarizability	86.03 Å³	ChemAxon
Number of Rings	6	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

LOTUS database [Link]

Showing NP-Card for 2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid (NP0308450)

MOL for NP0308450 (2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid)

3D MOL for NP0308450 (2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid)

3D SDF for NP0308450 (2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid)

3D-SDF for NP0308450 (2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid)

PDB for NP0308450 (2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid)

3D PDB for NP0308450 (2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid)

SMILES for NP0308450 (2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid)

INCHI for NP0308450 (2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid)

Structure for NP0308450 (2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid)

3D Structure for NP0308450 (2-[9-hydroxy-7-({2-[10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-8-(methoxycarbonyl)-1,4b,8-trimethyl-10-oxo-decahydrophenanthren-2-ylidene]-n-(2-hydroxyethyl)ethanimidic acid)