P8F
Pentacycline
| Created: | 2023-02-09 |
| Last modified: | 2023-07-25 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 70 |
| Chiral Atom Count | 4 |
| Bond Count | 75 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | Pentacycline |
| Synonyms | (4S,4aS,5aR,14aS)-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14a-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide; Pentacycline TP-038 |
| Systematic Name (OpenEye OEToolkits) | (4~{S},4~{a}~{S},5~{a}~{R},14~{a}~{S})-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14~{a}-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4~{a},5,5~{a},6-tetrahydro-4~{H}-pentacene-2-carboxamide |
| Formula | C29 H30 F N3 O7 |
| Molecular Weight | 551.563 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CN(C)[CH]1[CH]2C[CH]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C1C2CC3Cc4cc5ccc(cc5c(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)CN6CC(C6)F |
| Canonical SMILES | CACTVS | 3.385 | CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4cc5ccc(cc5c(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)CN6CC(C6)F |
| InChI | InChI | 1.06 | InChI=1S/C29H30FN3O7/c1-32(2)22-18-8-15-7-14-6-13-4-3-12(9-33-10-16(30)11-33)5-17(13)23(34)19(14)24(35)20(15)26(37)29(18,40)27(38)21(25(22)36)28(31)39/h3-6,15-16,18,22,34,36-37,40H,7-11H2,1-2H3,(H2,31,39)/t15-,18-,22-,29-/m0/s1 |
| InChIKey | InChI | 1.06 | DAUIQSOIFWOKJQ-MGVDVOGZSA-N |
