7-[20-[(8Z)-8-(aminomethylidene)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-di(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.12,6.113,17.010,25.021,24]pentacosa-1,4,6(25),7,9,12,15,17(24),18,20-decaen-9-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
PubChem CID: 5356526
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(C3CCC4CCC(C)C5C6CC(CC3C45)C3C(C)CCC4CCC(C5CCC7CCCCC7C5)C(C6)C43)CC2C1C |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | N/C=CC=O)C=Ccc6cO)ccc6)C))ccC)ccc-cc[nH]coc%117))c-ccccc6=O))O))CC)C)))cccc6o%11))ccC)cccc6O))cC=O))ccc6CC)C)))O))O)))))))))C)))))))))c=O)cc6CC)C)))O)))))))))))))CC)C)))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)CCC2CCC(C3CCC4CCC(O)C5C6NC(OC3C45)C3C(O)CCC4CCC(C5CCC7CCCCC7C5)C(O6)C43)CC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2600.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[20-[(8Z)-8-(aminomethylidene)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-di(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.12,6.113,17.010,25.021,24]pentacosa-1,4,6(25),7,9,12,15,17(24),18,20-decaen-9-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C60H56N2O13 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C=Cc2ccc(-c3ccc4ccc(=O)c5c6[nH]c(oc3c4-5)c3c(=O)ccc4ccc(-c5ccc7ccccc7c5)c(o6)c4-3)cc21 |
| Inchi Key | MSMUWZLRSRWDLT-LJUMEUDFSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | gossypurpurin |
| Esol Class | Insoluble |
| Functional Groups | CC1=C(O)C(=O)/C(=CN)cc1, c=O, cC=O, cO, c[nH]c, coc |
| Compound Name | 7-[20-[(8Z)-8-(aminomethylidene)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-di(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.12,6.113,17.010,25.021,24]pentacosa-1,4,6(25),7,9,12,15,17(24),18,20-decaen-9-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Exact Mass | 1012.38 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1012.38 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 1013.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,62,65-71H,61H2,1-12H3/b31-17- |
| Smiles | CC1=CC2=C(/C(=C/N)/C(=O)C(=C2C(C)C)O)C(=C1C3=C4C5=C(C=C3C)C(=C(C(=O)C5=C6NC(=C7C8=C(C=C(C(=C8O6)C9=C(C1=C(C=C9C)C(=C(C(=C1C=O)O)O)C(C)C)O)C)C(=C(C7=O)O)C(C)C)O4)O)C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363178