Showing NP-Card for 4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol (NP0339702)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 23:08:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 23:08:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0339702 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0339702 (4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)Mrv2104 05272301402D 33 37 0 0 0 0 999 V2000 7.3294 -1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5121 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 2.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -0.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -2.6340 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 1 0 0 0 0 4 5 1 0 0 0 0 5 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 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 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 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 21 23 1 0 0 0 0 23 24 1 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 11 20 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 15 28 1 0 0 0 0 12 29 1 0 0 0 0 11 29 1 0 0 0 0 8 30 1 0 0 0 0 6 31 1 0 0 0 0 3 32 2 0 0 0 0 2 33 1 0 0 0 0 M END 3D SDF for NP0339702 (4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)Mrv2104 05272301402D 33 37 0 0 0 0 999 V2000 7.3294 -1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5121 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 2.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -0.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -2.6340 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 1 0 0 0 0 4 5 1 0 0 0 0 5 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 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 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 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 21 23 1 0 0 0 0 23 24 1 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 11 20 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 15 28 1 0 0 0 0 12 29 1 0 0 0 0 11 29 1 0 0 0 0 8 30 1 0 0 0 0 6 31 1 0 0 0 0 3 32 2 0 0 0 0 2 33 1 0 0 0 0 M END > <DATABASE_ID> NP0339702 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C=O > <INCHI_IDENTIFIER> InChI=1/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3 > <INCHI_KEY> FAQRUJCAUFLERP-UHFFFAOYNA-N > <FORMULA> C31H50O2 > <MOLECULAR_WEIGHT> 454.739 > <EXACT_MASS> 454.38108085 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 56.38330440629631 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carbaldehyde > <JCHEM_LOGP> 6.925691492666669 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.542681978108897 > <JCHEM_PKA_STRONGEST_BASIC> -2.9988309027751683 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 136.3011 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carbaldehyde > <JCHEM_VEBER_RULE> 1 $$$$ PDB for NP0339702 (4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 13.681 -3.280 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.156 -3.490 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.211 -2.275 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.685 -2.485 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.740 -1.269 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.215 -1.480 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.269 -0.264 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.730 -0.314 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.737 -1.492 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.221 -1.221 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.698 0.228 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.182 0.499 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.810 -0.678 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.326 -0.407 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.850 1.041 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.857 2.218 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.341 1.947 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.652 3.125 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.168 2.854 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.691 1.405 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.207 1.134 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.838 2.629 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.423 2.079 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.697 1.215 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.999 3.252 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.639 3.743 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.850 4.694 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -4.366 1.312 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 0.706 -0.949 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.402 -1.700 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.634 -2.907 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.791 -0.848 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.576 -4.917 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 33 CONECT 3 2 4 32 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 31 CONECT 7 6 8 24 CONECT 8 7 9 21 30 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 20 29 CONECT 12 11 13 17 29 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 28 CONECT 16 15 17 25 26 CONECT 17 16 12 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 11 CONECT 21 20 22 23 8 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 7 CONECT 25 16 CONECT 26 16 27 CONECT 27 26 CONECT 28 15 CONECT 29 12 11 CONECT 30 8 CONECT 31 6 CONECT 32 3 CONECT 33 2 MASTER 0 0 0 0 0 0 0 0 33 0 74 0 END SMILES for NP0339702 (4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C=O INCHI for NP0339702 (4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)InChI=1/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3 3D Structure for NP0339702 (4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H50O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 454.7390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 454.38108 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FAQRUJCAUFLERP-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 |