YRB
Summary
| Name: | (3R,6R,9S,12S,15S,18S,20R,24aR)-6-[(2S)-butan-2-yl]-3,12-bis[(1R)-1-hydroxy-2-methylpropyl]-8,9,11,17,18-pentamethyl-15-[(2S)-2-methylbutyl]hexadecahydropyrido[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19(21H)-heptone |
| Formula: | C40 H71 N7 O9 |
| Formal charge: | 0 |
| Formula weight: | 794.033 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,6R,9S,12S,15S,18S,20R,24aR)-6-[(2S)-butan-2-yl]-3,12-bis[(1R)-1-hydroxy-2-methylpropyl]-8,9,11,17,18-pentamethyl-15-[(2S)-2-methylbutyl]hexadecahydropyrido[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19(21H)-heptone |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{S},9~{S},12~{S},15~{R},18~{R},21~{R})-15-[(2~{S})-butan-2-yl]-3,4,10,12,13-pentamethyl-6-[(2~{S})-2-methylbutyl]-9,18-bis[(1~{R})-2-methyl-1-oxidanyl-propyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(O)C1C(=O)NC(CC(C)CC)C(=O)N(C)C(C)C(=O)N2CCCCC2C(=O)NC(C(O)C(C)C)C(=O)NC(C(C)CC)C(=O)N(C)C(C)C(=O)N1C |
| InChI | InChI | 1.06 | InChI=1S/C40H71N7O9/c1-14-23(7)20-27-39(55)44(11)26(10)38(54)47-19-17-16-18-28(47)34(50)43-30(32(48)21(3)4)35(51)42-29(24(8)15-2)40(56)45(12)25(9)37(53)46(13)31(36(52)41-27)33(49)22(5)6/h21-33,48-49H,14-20H2,1-13H3,(H,41,52)(H,42,51)(H,43,50)/t23-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33+/m0/s1 |
| InChIKey | InChI | 1.06 | XAVQUYSPPUHEAK-ASAMJPPOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)C[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]2CCCCN2C(=O)[C@H](C)N(C)C1=O)[C@H](O)C(C)C)[C@@H](C)CC |
| SMILES | CACTVS | 3.385 | CC[CH](C)C[CH]1NC(=O)[CH]([CH](O)C(C)C)N(C)C(=O)[CH](C)N(C)C(=O)[CH](NC(=O)[CH](NC(=O)[CH]2CCCCN2C(=O)[CH](C)N(C)C1=O)[CH](O)C(C)C)[CH](C)CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)C[C@H]1C(=O)N([C@H](C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H](C(C)C)O)C)C)C)[C@@H](C)CC)[C@@H](C(C)C)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)CC1C(=O)N(C(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)C)O)C)C)C)C(C)CC)C(C(C)C)O)C)C |
