V7A
Summary
Name: | Sarecycline |
Formula: | C24 H29 N3 O8 |
Formal charge: | 0 |
Formula weight: | 487.502 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-{[methoxy(methyl)amino]methyl}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
OpenEye OEToolkits | 2.0.7 | (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-4-(dimethylamino)-7-[[methoxy(methyl)amino]methyl]-3,10,12,12~{a}-tetrakis(oxidanyl)-1,11-bis(oxidanylidene)-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1(ccc(O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O)C(N)=O)O)N(C)C)O)CN(C)OC |
InChI | InChI | 1.03 | InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1 |
InChIKey | InChI | 1.03 | PQJQFLNBMSCUSH-SBAJWEJLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CON(C)Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4=O)O |
SMILES | CACTVS | 3.385 | CON(C)Cc1ccc(O)c2C(=O)C3=C(O)[C]4(O)[CH](C[CH]3Cc12)[CH](N(C)C)C(=C(C(N)=O)C4=O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC |