dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride

C212H305Br3Cl5K2N7O31 — CID 158709737

IUPACdipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride
SMILESBrCCBr.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(OCCBr)c5c4[C@@]3(CCN1CC1CC1)C2O5.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCOc5ccc6c7c5O[C@H]5[C@]8(OC)CC[C@@]9(C[C@@H]8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCOc5ccc6c7c5O[C@H]5[C@]8(OC)CC[C@@]9(C[C@@H]8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)C2O5.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)C2O5.Cl.Cl.Cl.Cl.Cl.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C60H84N2O8.C31H44BrNO4.2C29H41NO4.C2H4Br2.CH2O3.5ClH.2K.H/c2*1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36;1-27(2,3)28(4,34)22-17-29-10-11-31(22,35-5)26-30(29)12-14-33(18-19-6-7-19)23(29)16-20-8-9-21(36-15-13-32)25(37-26)24(20)30;2*1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;3-1-2-4;2-1-4-3;;;;;;;;/h2*15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3;8-9,19,22-23,26,34H,6-7,10-18H2,1-5H3;2*8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1-2H2;1,3H;5*1H;;;/q;;;;;;;;;;;;2*+1;-1/p-1/t2*41-,42-,43-,44-,49-,50-,53+,54+,55-,56-,57+,58+,59+,60+;22-,23?,26?,28+,29-,30+,31+;2*20-,21?,24?,26+,27-,28+,29-;;;;;;;;;;/m11111........../s1
InChIKeySSVPGBRBCONLQH-GKLMESFMSA-M
MW3942.96 g/mol
LogP29.13
Rot. Bonds43

About dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride

dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride (PubChem CID 158709737) has the molecular formula C212H305Br3Cl5K2N7O31 and a molecular weight of 3942.96 g/mol. Its IUPAC name is dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride.

Molecular Properties

Compound Namedipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride
PubChem CID158709737
Molecular FormulaC212H305Br3Cl5K2N7O31
Molecular Weight3942.96 g/mol
Exact Mass3934.78
IUPAC Namedipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride
SMILESBrCCBr.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(OCCBr)c5c4[C@@]3(CCN1CC1CC1)C2O5.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCOc5ccc6c7c5O[C@H]5[C@]8(OC)CC[C@@]9(C[C@@H]8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCOc5ccc6c7c5O[C@H]5[C@]8(OC)CC[C@@]9(C[C@@H]8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)C2O5.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)C2O5.Cl.Cl.Cl.Cl.Cl.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C60H84N2O8.C31H44BrNO4.2C29H41NO4.C2H4Br2.CH2O3.5ClH.2K.H/c2*1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36;1-27(2,3)28(4,34)22-17-29-10-11-31(22,35-5)26-30(29)12-14-33(18-19-6-7-19)23(29)16-20-8-9-21(36-15-13-32)25(37-26)24(20)30;2*1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;3-1-2-4;2-1-4-3;;;;;;;;/h2*15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3;8-9,19,22-23,26,34H,6-7,10-18H2,1-5H3;2*8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1-2H2;1,3H;5*1H;;;/q;;;;;;;;;;;;2*+1;-1/p-1/t2*41-,42-,43-,44-,49-,50-,53+,54+,55-,56-,57+,58+,59+,60+;22-,23?,26?,28+,29-,30+,31+;2*20-,21?,24?,26+,27-,28+,29-;;;;;;;;;;/m11111........../s1
InChIKeySSVPGBRBCONLQH-GKLMESFMSA-M
XLogP29.13
TPSA429.48 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds43
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003942.96
LogP ≤ 529.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Analyze dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride with MolForge

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Related Compounds

(2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 166912555
CID 165074585
CID 165074585
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 126761287
(1S,2S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 118477786
(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 23844115
(1S,2S,6R,14R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 135867691
(2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 122533227
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-(trideuteriomethoxy)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;hydrochloride
CID 46780917
(1S,2S,8R,16R,17R,18R)-7-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-17-methoxy-15-oxa-7-azahexacyclo[15.2.2.12,10.01,8.02,16.014,22]docosa-10(22),11,13-trien-13-ol
CID 162100810
(1S,2S,8R,16R,18R)-7-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-17-methoxy-15-oxa-7-azahexacyclo[15.2.2.12,10.01,8.02,16.014,22]docosa-10(22),11,13-trien-13-ol
CID 140843917
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;2-(2-methoxyethoxy)ethyl hydrogen carbonate
CID 68831835
(2S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 54152008

Frequently Asked Questions

What is the IUPAC name of dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride?
The IUPAC name of dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride (CID 158709737) is dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride.
What is the SMILES notation for dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride?
The canonical SMILES for dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride is BrCCBr.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(OCCBr)c5c4[C@@]3(CCN1CC1CC1)C2O5.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCOc5ccc6c7c5O[C@H]5[C@]8(OC)CC[C@@]9(C[C@@H]8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCOc5ccc6c7c5O[C@H]5[C@]8(OC)CC[C@@]9(C[C@@H]8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)C2O5.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)C2O5.Cl.Cl.Cl.Cl.Cl.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride?
The InChIKey is SSVPGBRBCONLQH-GKLMESFMSA-M. The full InChI is InChI=1S/2C60H84N2O8.C31H44BrNO4.2C29H41NO4.C2H4Br2.CH2O3.5ClH.2K.H/c2*1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36;1-27(2,3)28(4,34)22-17-29-10-11-31(22,35-5)26-30(29)12-14-33(18-19-6-7-19)23(29)16-20-8-9-21(36-15-13-32)25(37-26)24(20)30;2*1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;3-1-2-4;2-1-4-3;;;;;;;;/h2*15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3;8-9,19,22-23,26,34H,6-7,10-18H2,1-5H3;2*8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1-2H2;1,3H;5*1H;;;/q;;;;;;;;;;;;2*+1;-1/p-1/t2*41-,42-,43-,44-,49-,50-,53+,54+,55-,56-,57+,58+,59+,60+;22-,23?,26?,28+,29-,30+,31+;2*20-,21?,24?,26+,27-,28+,29-;;;;;;;;;;/m11111........../s1.
What are the key properties of dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride?
dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride has a molecular weight of 3942.96 g/mol, XLogP of 29.13, 43 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(2S)-2-[(1S,2S,15S,16R)-11-(2-bromoethoxy)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;bis((2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol);bis((1S,2S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol);1,2-dibromoethane;hydride;oxido formate;pentahydrochloride is sourced from PubChem (CID 158709737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).