1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone

C157H177BrCl2N14O15 — CID 158286209

IUPAC1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone
SMILESCC(=O)C1=CN2CCc3c([nH]c4c(C)cccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4cc(Cl)ccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(Br)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(C)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(C)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(OCc5ccccc5)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIInChI=1S/C28H30N2O3.3C22H26N2O2.C21H23BrN2O2.2C21H23ClN2O2/c1-16-25(32)13-22-23(17(2)31)14-30-11-10-20-21-12-19(33-15-18-6-4-3-5-7-18)8-9-24(21)29-27(20)28(30)26(16)22;2*1-11-4-5-18-15(8-11)14-6-7-24-10-17(13(3)25)16-9-19(26)12(2)20(16)22(24)21(14)23-18;1-11-5-4-6-14-15-7-8-24-10-17(13(3)25)16-9-18(26)12(2)19(16)22(24)21(15)23-20(11)14;2*1-10-18(26)8-15-16(11(2)25)9-24-6-5-13-14-7-12(22)3-4-17(14)23-20(13)21(24)19(10)15;1-10-18(26)8-15-16(11(2)25)9-24-6-5-14-13-4-3-12(22)7-17(13)23-20(14)21(24)19(10)15/h3-9,12,14,16,22,25-26,28-29,32H,10-11,13,15H2,1-2H3;2*4-5,8,10,12,16,19-20,22-23,26H,6-7,9H2,1-3H3;4-6,10,12,16,18-19,22-23,26H,7-9H2,1-3H3;3*3-4,7,9-10,15,18-19,21,23,26H,5-6,8H2,1-2H3/t16-,22+,25-,26+,28-;2*12-,16+,19-,20+,22-;12-,16+,18-,19+,22-;3*10-,15+,18-,19+,21-/m0000000/s1
InChIKeyGKUSFAOSWWOHSR-JTBHKKBXSA-N
MW2651.04 g/mol
LogP26.88
Rot. Bonds10

About 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone

1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone (PubChem CID 158286209) has the molecular formula C157H177BrCl2N14O15 and a molecular weight of 2651.04 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone
PubChem CID158286209
Molecular FormulaC157H177BrCl2N14O15
Molecular Weight2651.04 g/mol
Exact Mass2647.21
IUPAC Name1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone
SMILESCC(=O)C1=CN2CCc3c([nH]c4c(C)cccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4cc(Cl)ccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(Br)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(C)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(C)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(OCc5ccccc5)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIInChI=1S/C28H30N2O3.3C22H26N2O2.C21H23BrN2O2.2C21H23ClN2O2/c1-16-25(32)13-22-23(17(2)31)14-30-11-10-20-21-12-19(33-15-18-6-4-3-5-7-18)8-9-24(21)29-27(20)28(30)26(16)22;2*1-11-4-5-18-15(8-11)14-6-7-24-10-17(13(3)25)16-9-19(26)12(2)20(16)22(24)21(14)23-18;1-11-5-4-6-14-15-7-8-24-10-17(13(3)25)16-9-18(26)12(2)19(16)22(24)21(15)23-20(11)14;2*1-10-18(26)8-15-16(11(2)25)9-24-6-5-13-14-7-12(22)3-4-17(14)23-20(13)21(24)19(10)15;1-10-18(26)8-15-16(11(2)25)9-24-6-5-14-13-4-3-12(22)7-17(13)23-20(14)21(24)19(10)15/h3-9,12,14,16,22,25-26,28-29,32H,10-11,13,15H2,1-2H3;2*4-5,8,10,12,16,19-20,22-23,26H,6-7,9H2,1-3H3;4-6,10,12,16,18-19,22-23,26H,7-9H2,1-3H3;3*3-4,7,9-10,15,18-19,21,23,26H,5-6,8H2,1-2H3/t16-,22+,25-,26+,28-;2*12-,16+,19-,20+,22-;12-,16+,18-,19+,22-;3*10-,15+,18-,19+,21-/m0000000/s1
InChIKeyGKUSFAOSWWOHSR-JTBHKKBXSA-N
XLogP26.88
TPSA403.54 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002651.04
LogP ≤ 526.88
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Analyze 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone with MolForge

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Related Compounds

methyl (2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
CID 157244385

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone (CID 158286209) is 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone is CC(=O)C1=CN2CCc3c([nH]c4c(C)cccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4cc(Cl)ccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(Br)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(C)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(C)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.CC(=O)C1=CN2CCc3c([nH]c4ccc(OCc5ccccc5)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.
What is the InChIKey of 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone?
The InChIKey is GKUSFAOSWWOHSR-JTBHKKBXSA-N. The full InChI is InChI=1S/C28H30N2O3.3C22H26N2O2.C21H23BrN2O2.2C21H23ClN2O2/c1-16-25(32)13-22-23(17(2)31)14-30-11-10-20-21-12-19(33-15-18-6-4-3-5-7-18)8-9-24(21)29-27(20)28(30)26(16)22;2*1-11-4-5-18-15(8-11)14-6-7-24-10-17(13(3)25)16-9-19(26)12(2)20(16)22(24)21(14)23-18;1-11-5-4-6-14-15-7-8-24-10-17(13(3)25)16-9-18(26)12(2)19(16)22(24)21(15)23-20(11)14;2*1-10-18(26)8-15-16(11(2)25)9-24-6-5-13-14-7-12(22)3-4-17(14)23-20(13)21(24)19(10)15;1-10-18(26)8-15-16(11(2)25)9-24-6-5-14-13-4-3-12(22)7-17(13)23-20(14)21(24)19(10)15/h3-9,12,14,16,22,25-26,28-29,32H,10-11,13,15H2,1-2H3;2*4-5,8,10,12,16,19-20,22-23,26H,6-7,9H2,1-3H3;4-6,10,12,16,18-19,22-23,26H,7-9H2,1-3H3;3*3-4,7,9-10,15,18-19,21,23,26H,5-6,8H2,1-2H3/t16-,22+,25-,26+,28-;2*12-,16+,19-,20+,22-;12-,16+,18-,19+,22-;3*10-,15+,18-,19+,21-/m0000000/s1.
What are the key properties of 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone?
1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone has a molecular weight of 2651.04 g/mol, XLogP of 26.88, 10 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5S,7S)-16-bromo-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-16-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone;bis(1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,16-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone);1-[(2S,3S,4R,5S,7S)-5-hydroxy-4,18-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaen-8-yl]ethanone;1-[(2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaen-8-yl]ethanone is sourced from PubChem (CID 158286209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).