CID 161204540

C228H329N39O104P12S14+2 — CID 161204540

About CID 161204540

CID 161204540 (PubChem CID 161204540) has the molecular formula C228H329N39O104P12S14+2 and a molecular weight of 6113.01 g/mol.

Molecular Properties

• Compound Name: CID 161204540
• PubChem CID: 161204540
• Molecular Formula: C228H329N39O104P12S14+2
• Molecular Weight: 6113.01 g/mol
• Exact Mass: 6108.53
• IUPAC Name: —
• SMILES: CCCC[N+]1=C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c3C2(C)C)C(C)(C)c2c(C(=O)OCCCS(=O)(=O)O)cc(C(=O)NC3CCN(c4nc(N5CCC(CC(=O)CCCCC[N+]6=C(/C=C/C=C7/N(CCCCCC(=O)CC8CCN(c9nc(N%10CCC(NC(=O)c%11cc(C(=O)OCCCS(=O)(=O)O)c%12c(c%11)[N+](CCCS(=O)(=O)[O-])=C(/C=C/C=C%11/N(CCCS(=O)(=O)O)c%13cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c%13C%11(C)C)C%12(C)C)CC%10)nc(N%10CCC(C(=O)NCCCCCC(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]%11O[C@@H](n%12cnc%13c(N)ncnc%13%12)C[C@H]%11O)CC%10)n9)CC8)c8cc(S(=O)(=O)O)c9cc(-c%10cc(C(=O)CCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c%10)ccc9c8C7(C)C)C(C)(C)c7c6cc(C)c6cc(-c8cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c8)ccc76)CC5)nc(N5CCC(C(=O)NCCCCCC(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]6O[C@@H](n7cnc8c(N)ncnc87)CC6O)CC5)n4)CC3)cc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
• InChI: InChI=1S/C228H315N39O104P12S14.6H2/c1-15-16-82-260-173-128-152(122-164(213(282)352-100-44-110-388(322,323)324)196(173)225(7,8)186(260)53-38-55-188-227(11,12)198-166(215(284)354-102-46-112-390(328,329)330)130-158(395(343,344)345)132-175(198)264(188)86-42-108-386(316,317)318)208(277)244-154-71-96-258(97-72-154)221-250-217(248-219(252-221)256-92-67-146(68-93-256)206(275)233-77-31-21-27-57-190(273)231-75-29-17-19-35-104-356-372(286,287)362-376(294,295)366-380(302,303)370-382(306,307)368-378(298,299)364-374(290,291)358-137-181-179(271)135-192(360-181)266-141-242-200-202(229)238-139-240-204(200)266)254-88-63-144(64-89-254)118-156(268)48-25-23-33-83-261-172-117-143(2)162-120-148(151-126-170(211(280)236-80-115-393(337,338)339)247-171(127-151)212(281)237-81-116-394(340,341)342)59-61-160(162)194(172)223(3,4)184(261)51-37-52-185-224(5,6)195-161-62-60-149(150-124-168(178(270)50-40-106-384(310,311)312)246-169(125-150)210(279)235-79-114-392(334,335)336)121-163(161)183(397(349,350)351)134-177(195)262(185)84-34-24-26-49-157(269)119-145-65-90-255(91-66-145)218-249-220(257-94-69-147(70-95-257)207(276)234-78-32-22-28-58-191(274)232-76-30-18-20-36-105-357-373(288,289)363-377(296,297)367-381(304,305)371-383(308,309)369-379(300,301)365-375(292,293)359-138-182-180(272)136-193(361-182)267-142-243-201-203(230)239-140-241-205(201)267)253-222(251-218)259-98-73-155(74-99-259)245-209(278)153-123-165(214(283)353-101-45-111-389(325,326)327)197-174(129-153)263(85-41-107-385(313,314)315)187(226(197,9)10)54-39-56-189-228(13,14)199-167(216(285)355-103-47-113-391(331,332)333)131-159(396(346,347)348)133-176(199)265(189)87-43-109-387(319,320)321;;;;;;/h37-39,51-56,59-62,117,120-134,139-142,144-147,154-155,179-182,192-193,271-272H,15-36,40-50,57-58,63-116,118-119,135-138H2,1-14H3,(H36-3,229,230,231,232,233,234,235,236,237,238,239,240,241,244,245,273,274,275,276,277,278,279,280,281,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351);6*1H/p+2/t179?,180-,181-,182-,192-,193-;;;;;;/m1....../s1/i;6*1+1D
• InChIKey: RQMOBXVTGGAPRF-GVCQYOTCSA-P
• XLogP: 21.97
• TPSA: 2098.61 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 106
• Rotatable Bonds: 147
• Heavy Atoms: 397
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6113.01
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	106

Frequently Asked Questions

What is the IUPAC name of CID 161204540?

The IUPAC name of CID 161204540 (CID 161204540) is not available.

What is the SMILES notation for CID 161204540?

The canonical SMILES for CID 161204540 is CCCC[N+]1=C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c3C2(C)C)C(C)(C)c2c(C(=O)OCCCS(=O)(=O)O)cc(C(=O)NC3CCN(c4nc(N5CCC(CC(=O)CCCCC[N+]6=C(/C=C/C=C7/N(CCCCCC(=O)CC8CCN(c9nc(N%10CCC(NC(=O)c%11cc(C(=O)OCCCS(=O)(=O)O)c%12c(c%11)[N+](CCCS(=O)(=O)[O-])=C(/C=C/C=C%11/N(CCCS(=O)(=O)O)c%13cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c%13C%11(C)C)C%12(C)C)CC%10)nc(N%10CCC(C(=O)NCCCCCC(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]%11O[C@@H](n%12cnc%13c(N)ncnc%13%12)C[C@H]%11O)CC%10)n9)CC8)c8cc(S(=O)(=O)O)c9cc(-c%10cc(C(=O)CCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c%10)ccc9c8C7(C)C)C(C)(C)c7c6cc(C)c6cc(-c8cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c8)ccc76)CC5)nc(N5CCC(C(=O)NCCCCCC(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]6O[C@@H](n7cnc8c(N)ncnc87)CC6O)CC5)n4)CC3)cc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].

What is the InChIKey of CID 161204540?

The InChIKey is RQMOBXVTGGAPRF-GVCQYOTCSA-P. The full InChI is InChI=1S/C228H315N39O104P12S14.6H2/c1-15-16-82-260-173-128-152(122-164(213(282)352-100-44-110-388(322,323)324)196(173)225(7,8)186(260)53-38-55-188-227(11,12)198-166(215(284)354-102-46-112-390(328,329)330)130-158(395(343,344)345)132-175(198)264(188)86-42-108-386(316,317)318)208(277)244-154-71-96-258(97-72-154)221-250-217(248-219(252-221)256-92-67-146(68-93-256)206(275)233-77-31-21-27-57-190(273)231-75-29-17-19-35-104-356-372(286,287)362-376(294,295)366-380(302,303)370-382(306,307)368-378(298,299)364-374(290,291)358-137-181-179(271)135-192(360-181)266-141-242-200-202(229)238-139-240-204(200)266)254-88-63-144(64-89-254)118-156(268)48-25-23-33-83-261-172-117-143(2)162-120-148(151-126-170(211(280)236-80-115-393(337,338)339)247-171(127-151)212(281)237-81-116-394(340,341)342)59-61-160(162)194(172)223(3,4)184(261)51-37-52-185-224(5,6)195-161-62-60-149(150-124-168(178(270)50-40-106-384(310,311)312)246-169(125-150)210(279)235-79-114-392(334,335)336)121-163(161)183(397(349,350)351)134-177(195)262(185)84-34-24-26-49-157(269)119-145-65-90-255(91-66-145)218-249-220(257-94-69-147(70-95-257)207(276)234-78-32-22-28-58-191(274)232-76-30-18-20-36-105-357-373(288,289)363-377(296,297)367-381(304,305)371-383(308,309)369-379(300,301)365-375(292,293)359-138-182-180(272)136-193(361-182)267-142-243-201-203(230)239-140-241-205(201)267)253-222(251-218)259-98-73-155(74-99-259)245-209(278)153-123-165(214(283)353-101-45-111-389(325,326)327)197-174(129-153)263(85-41-107-385(313,314)315)187(226(197,9)10)54-39-56-189-228(13,14)199-167(216(285)355-103-47-113-391(331,332)333)131-159(396(346,347)348)133-176(199)265(189)87-43-109-387(319,320)321;;;;;;/h37-39,51-56,59-62,117,120-134,139-142,144-147,154-155,179-182,192-193,271-272H,15-36,40-50,57-58,63-116,118-119,135-138H2,1-14H3,(H36-3,229,230,231,232,233,234,235,236,237,238,239,240,241,244,245,273,274,275,276,277,278,279,280,281,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351);6*1H/p+2/t179?,180-,181-,182-,192-,193-;;;;;;/m1....../s1/i;6*1+1D.

What are the key properties of CID 161204540?

CID 161204540 has a molecular weight of 6113.01 g/mol, XLogP of 21.97, 147 rotatable bonds, 38 hydrogen bond donors, and 106 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161204540 is sourced from PubChem (CID 161204540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).