A1C9J
Summary
| Name: | Penitrem A |
| Synonyms: | (2R,3S,3aR,4aS,4bS,6aR,6bS,8aS,9aR,11cR,15aS,15bR,17aS)-12-chloro-8,8,15a,15b-tetramethyl-10-methylidene-2-(prop-1-en-2-yl)-3,3a,6,6a,6b,8,8a,9,9a,10,11,15a,15b,16,17,17a-hexadecahydro-2H,4bH-14,15-epiminobenzo[fg]cyclobuta[kl]oxireno[4',4a'][1]benzopyrano[6',5':4,5]indeno[1,2-d][3]benzoxocine-3,4b,11c(5H)-triol |
| Formula: | C37 H44 Cl N O6 |
| Formal charge: | 0 |
| Formula weight: | 634.201 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R,3S,3aR,4aS,4bS,6aR,6bS,8aS,9aR,11cR,15aS,15bR,17aS)-12-chloro-8,8,15a,15b-tetramethyl-10-methylidene-2-(prop-1-en-2-yl)-3,3a,6,6a,6b,8,8a,9,9a,10,11,15a,15b,16,17,17a-hexadecahydro-2H,4bH-14,15-epiminobenzo[fg]cyclobuta[kl]oxireno[4',4a'][1]benzopyrano[6',5':4,5]indeno[1,2-d][3]benzoxocine-3,4b,11c(5H)-triol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},2~{R},5~{S},6~{S},8~{R},9~{S},10~{R},12~{S},15~{R},16~{S},25~{R},27~{S},28~{R})-21-chloranyl-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9,28-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | C=C(C)C1OC2CCC3(C)C(O)(CCC4C5OC(C)(C)C6CC7C(=C)Cc8c(Cl)cc9[NH]c(c5c9c8C76O)C43C)C32OC3C1O |
| InChI | InChI | 1.06 | InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1 |
| InChIKey | InChI | 1.06 | JDUWHZOLEDOQSR-JKPSMKLGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@]67O)[C@]34C)[C@]2%10O[C@@H]%10[C@H]1O |
| SMILES | CACTVS | 3.385 | CC(=C)[CH]1O[CH]2CC[C]3(C)[C](O)(CC[CH]4[CH]5OC(C)(C)[CH]6C[CH]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C]67O)[C]34C)[C]2%10O[CH]%10[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(c6c7c8c([nH]6)cc(c9c8[C@]1([C@H](C[C@@H]1C(O[C@H]75)(C)C)C(=C)C9)O)Cl)C)O)C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(c6c7c8c([nH]6)cc(c9c8C1(C(CC1C(OC75)(C)C)C(=C)C9)O)Cl)C)O)C)O |
