Showing NP-Card for (23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione (NP0336468)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 06:23:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 06:23:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0336468 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0336468 ((23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione)Mrv2104 05262308552D 34 38 0 0 0 0 999 V2000 5.5368 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5787 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 -1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 -3.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6572 -3.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 -1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5777 -1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7544 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 -1.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 -2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 -3.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4613 -3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -2.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5653 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1996 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8462 -2.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0352 -2.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -3.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3886 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6695 -2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3763 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6564 -3.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -0.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8585 -2.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -1.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 9 8 1 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 17 2 1 0 0 0 0 17 14 1 0 0 0 0 18 10 1 0 0 0 0 19 8 1 0 0 0 0 19 18 2 0 0 0 0 20 7 1 0 0 0 0 21 14 1 0 0 0 0 21 20 1 0 0 0 0 22 9 1 0 0 0 0 23 11 1 0 0 0 0 24 15 1 0 0 0 0 25 3 1 0 0 0 0 25 12 1 0 0 0 0 25 18 1 0 0 0 0 25 22 1 0 0 0 0 26 4 1 0 0 0 0 26 16 1 0 0 0 0 26 22 1 0 0 0 0 26 23 1 0 0 0 0 27 5 1 0 0 0 0 27 13 1 0 0 0 0 28 6 1 0 0 0 0 28 19 1 0 0 0 0 28 24 1 0 0 0 0 28 27 1 0 0 0 0 29 15 1 0 0 0 0 29 17 1 0 0 0 0 29 27 1 0 0 0 0 30 16 1 0 0 0 0 31 20 1 0 0 0 0 32 23 2 0 0 0 0 33 24 2 0 0 0 0 34 21 1 0 0 0 0 34 29 1 0 0 0 0 M END 3D SDF for NP0336468 ((23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione)Mrv2104 05262308552D 34 38 0 0 0 0 999 V2000 5.5368 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5787 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 -1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 -3.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6572 -3.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 -1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5777 -1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7544 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 -1.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 -2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 -3.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4613 -3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -2.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5653 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1996 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8462 -2.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0352 -2.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -3.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3886 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6695 -2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3763 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6564 -3.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -0.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8585 -2.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -1.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 9 8 1 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 17 2 1 0 0 0 0 17 14 1 0 0 0 0 18 10 1 0 0 0 0 19 8 1 0 0 0 0 19 18 2 0 0 0 0 20 7 1 0 0 0 0 21 14 1 0 0 0 0 21 20 1 0 0 0 0 22 9 1 0 0 0 0 23 11 1 0 0 0 0 24 15 1 0 0 0 0 25 3 1 0 0 0 0 25 12 1 0 0 0 0 25 18 1 0 0 0 0 25 22 1 0 0 0 0 26 4 1 0 0 0 0 26 16 1 0 0 0 0 26 22 1 0 0 0 0 26 23 1 0 0 0 0 27 5 1 0 0 0 0 27 13 1 0 0 0 0 28 6 1 0 0 0 0 28 19 1 0 0 0 0 28 24 1 0 0 0 0 28 27 1 0 0 0 0 29 15 1 0 0 0 0 29 17 1 0 0 0 0 29 27 1 0 0 0 0 30 16 1 0 0 0 0 31 20 1 0 0 0 0 32 23 2 0 0 0 0 33 24 2 0 0 0 0 34 21 1 0 0 0 0 34 29 1 0 0 0 0 M END > <DATABASE_ID> NP0336468 > <DATABASE_NAME> NP-MRD > <SMILES> CCC(O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(=O)C(C)(CO)C2CC4)O1 > <INCHI_IDENTIFIER> InChI=1/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,20-22,30-31H,7-16H2,1-6H3 > <INCHI_KEY> IPZHIWYVRSTEKX-UHFFFAOYNA-N > <FORMULA> C29H44O5 > <MOLECULAR_WEIGHT> 472.666 > <EXACT_MASS> 472.318874517 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 54.44033364569527 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-(hydroxymethyl)-5'-(1-hydroxypropyl)-3',3a,6,9a,11a-pentamethyl-2,3,3a,4,5,5a,6,7,8,9,9a,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-3,7-dione > <JCHEM_LOGP> 4.215348957 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.02605949668104 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.136410394130174 > <JCHEM_PKA_STRONGEST_BASIC> -2.8187196683087237 > <JCHEM_POLAR_SURFACE_AREA> 83.83 > <JCHEM_REFRACTIVITY> 131.60969999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> 6-(hydroxymethyl)-5'-(1-hydroxypropyl)-3',3a,6,9a,11a-pentamethyl-2,4,5,5a,8,9,10,11-octahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-3,7-dione > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0336468 ((23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 10.335 -0.567 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.548 -6.705 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 14.805 -2.849 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 17.880 -6.844 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.809 -2.502 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.618 -7.073 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.843 -0.186 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 14.293 -6.892 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.830 -6.793 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.268 -2.948 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 17.878 -2.651 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 16.342 -2.750 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.731 -3.047 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.229 -3.979 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.503 -6.383 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 19.528 -5.746 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.083 -5.260 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.122 -4.230 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.439 -5.610 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.767 -1.288 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.184 -2.771 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 16.513 -5.412 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.732 -3.933 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.948 -6.917 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.659 -4.131 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 18.050 -5.313 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.048 -4.428 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.902 -5.709 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.566 -4.844 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 19.892 -7.242 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 6.275 -0.907 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 20.269 -3.834 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 11.364 -8.400 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 9.628 -3.305 0.000 0.00 0.00 O+0 CONECT 1 7 CONECT 2 17 CONECT 3 25 CONECT 4 26 CONECT 5 27 CONECT 6 28 CONECT 7 1 20 CONECT 8 9 19 CONECT 9 8 22 CONECT 10 13 18 CONECT 11 12 23 CONECT 12 11 25 CONECT 13 10 27 CONECT 14 17 21 CONECT 15 24 29 CONECT 16 26 30 CONECT 17 2 14 29 CONECT 18 10 19 25 CONECT 19 8 18 28 CONECT 20 7 21 31 CONECT 21 14 20 34 CONECT 22 9 25 26 CONECT 23 11 26 32 CONECT 24 15 28 33 CONECT 25 3 12 18 22 CONECT 26 4 16 22 23 CONECT 27 5 13 28 29 CONECT 28 6 19 24 27 CONECT 29 15 17 27 34 CONECT 30 16 CONECT 31 20 CONECT 32 23 CONECT 33 24 CONECT 34 21 29 MASTER 0 0 0 0 0 0 0 0 34 0 76 0 END SMILES for NP0336468 ((23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione)CCC(O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(=O)C(C)(CO)C2CC4)O1 INCHI for NP0336468 ((23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione)InChI=1/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,20-22,30-31H,7-16H2,1-6H3 Structure for NP0336468 ((23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione)3D Structure for NP0336468 ((23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H44O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 472.6660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 472.31887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-(hydroxymethyl)-5'-(1-hydroxypropyl)-3',3a,6,9a,11a-pentamethyl-2,3,3a,4,5,5a,6,7,8,9,9a,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-3,7-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-(hydroxymethyl)-5'-(1-hydroxypropyl)-3',3a,6,9a,11a-pentamethyl-2,4,5,5a,8,9,10,11-octahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-3,7-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(=O)C(C)(CO)C2CC4)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,20-22,30-31H,7-16H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IPZHIWYVRSTEKX-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |