CID 158340479

C209H271N18O77S15+ — CID 158340479

About CID 158340479

CID 158340479 (PubChem CID 158340479) has the molecular formula C209H271N18O77S15+ and a molecular weight of 4757.58 g/mol.

Molecular Properties

• Compound Name: CID 158340479
• PubChem CID: 158340479
• Molecular Formula: C209H271N18O77S15+
• Molecular Weight: 4757.58 g/mol
• Exact Mass: 4753.42
• IUPAC Name: —
• SMILES: CCCC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)CCCCOc3cc(OCCCNC(=O)c4cc(OC)c(OC)c(OC)c4)cc(C(=O)NC4CCN(c5nc(N6CCC(CC(=O)c7cc(OCCCNC(=O)c8cc(OC)c(OC)c(OC)c8)cc(OCCCNC(=O)c8cc(C(=O)OCCCS(=O)(=O)O)c9c(c8)N(CCCS(=O)(=O)O)/C(=C/C=C/C8=[N+](CCCS(=O)(=O)[O-])c%10cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c%10C8(C)C)C9(C)C)c7)CC6)nc(N6CCC(CC(=O)c7cc(OCCCNC(=O)c8cc(OC)c(OC)c(OC)c8)cc(OCCCNC(=O)c8cc(C(=O)OCCCS(=O)(=O)O)c9c(c8)N(CCCS(=O)(=O)O)/C(=C/C=C/C8=[N+](CCCS(=O)(=O)[O-])c%10cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c%10C8(C)C)C9(C)C)c7)CC6)n5)CC4)c3)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
• InChI: InChI=1S/C209H260N18O77S15.5H2/c1-22-23-70-223-161-57-55-153-155(123-151(317(277,278)279)129-175(153)319(283,284)285)187(161)209(12,64-32-92-305(241,242)243)181(223)53-31-52-176-204(2,3)182-154-122-150(316(274,275)276)128-174(318(280,281)282)152(154)54-56-160(182)222(176)71-27-24-25-46-141(228)47-26-28-82-295-146-107-134(108-147(121-146)300-87-37-69-214-195(235)139-117-172(290-17)190(294-21)173(118-139)291-18)196(236)215-140-62-80-221(81-63-140)203-217-201(219-76-58-130(59-77-219)101-166(229)132-103-142(119-144(105-132)298-85-35-67-212-193(233)137-113-168(286-13)188(292-19)169(114-137)287-14)296-83-33-65-210-191(231)135-109-156(197(237)301-88-42-97-310(256,257)258)183-162(111-135)224(72-38-93-306(244,245)246)177(205(183,4)5)48-29-50-179-207(8,9)185-158(199(239)303-90-44-99-312(262,263)264)124-148(314(268,269)270)126-164(185)226(179)74-40-95-308(250,251)252)216-202(218-203)220-78-60-131(61-79-220)102-167(230)133-104-143(120-145(106-133)299-86-36-68-213-194(234)138-115-170(288-15)189(293-20)171(116-138)289-16)297-84-34-66-211-192(232)136-110-157(198(238)302-89-43-98-311(259,260)261)184-163(112-136)225(73-39-94-307(247,248)249)178(206(184,6)7)49-30-51-180-208(10,11)186-159(200(240)304-91-45-100-313(265,266)267)125-149(315(271,272)273)127-165(186)227(180)75-41-96-309(253,254)255;;;;;/h29-31,48-57,103-131,140H,22-28,32-47,58-102H2,1-21H3,(H18-3,210,211,212,213,214,215,231,232,233,234,235,236,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285);5*1H/p+1/i;4*1+1D;1+1
• InChIKey: GRCHMEALJOATPG-BWMWMSRQSA-O
• XLogP: 23.17
• TPSA: 1357.81 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 73
• Rotatable Bonds: 117
• Heavy Atoms: 319
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4757.58
LogP ≤ 5	23.17
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	73

Frequently Asked Questions

What is the IUPAC name of CID 158340479?

The IUPAC name of CID 158340479 (CID 158340479) is not available.

What is the SMILES notation for CID 158340479?

The canonical SMILES for CID 158340479 is CCCC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)CCCCOc3cc(OCCCNC(=O)c4cc(OC)c(OC)c(OC)c4)cc(C(=O)NC4CCN(c5nc(N6CCC(CC(=O)c7cc(OCCCNC(=O)c8cc(OC)c(OC)c(OC)c8)cc(OCCCNC(=O)c8cc(C(=O)OCCCS(=O)(=O)O)c9c(c8)N(CCCS(=O)(=O)O)/C(=C/C=C/C8=[N+](CCCS(=O)(=O)[O-])c%10cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c%10C8(C)C)C9(C)C)c7)CC6)nc(N6CCC(CC(=O)c7cc(OCCCNC(=O)c8cc(OC)c(OC)c(OC)c8)cc(OCCCNC(=O)c8cc(C(=O)OCCCS(=O)(=O)O)c9c(c8)N(CCCS(=O)(=O)O)/C(=C/C=C/C8=[N+](CCCS(=O)(=O)[O-])c%10cc(S(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c%10C8(C)C)C9(C)C)c7)CC6)n5)CC4)c3)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].

What is the InChIKey of CID 158340479?

The InChIKey is GRCHMEALJOATPG-BWMWMSRQSA-O. The full InChI is InChI=1S/C209H260N18O77S15.5H2/c1-22-23-70-223-161-57-55-153-155(123-151(317(277,278)279)129-175(153)319(283,284)285)187(161)209(12,64-32-92-305(241,242)243)181(223)53-31-52-176-204(2,3)182-154-122-150(316(274,275)276)128-174(318(280,281)282)152(154)54-56-160(182)222(176)71-27-24-25-46-141(228)47-26-28-82-295-146-107-134(108-147(121-146)300-87-37-69-214-195(235)139-117-172(290-17)190(294-21)173(118-139)291-18)196(236)215-140-62-80-221(81-63-140)203-217-201(219-76-58-130(59-77-219)101-166(229)132-103-142(119-144(105-132)298-85-35-67-212-193(233)137-113-168(286-13)188(292-19)169(114-137)287-14)296-83-33-65-210-191(231)135-109-156(197(237)301-88-42-97-310(256,257)258)183-162(111-135)224(72-38-93-306(244,245)246)177(205(183,4)5)48-29-50-179-207(8,9)185-158(199(239)303-90-44-99-312(262,263)264)124-148(314(268,269)270)126-164(185)226(179)74-40-95-308(250,251)252)216-202(218-203)220-78-60-131(61-79-220)102-167(230)133-104-143(120-145(106-133)299-86-36-68-213-194(234)138-115-170(288-15)189(293-20)171(116-138)289-16)297-84-34-66-211-192(232)136-110-157(198(238)302-89-43-98-311(259,260)261)184-163(112-136)225(73-39-94-307(247,248)249)178(206(184,6)7)49-30-51-180-208(10,11)186-159(200(240)304-91-45-100-313(265,266)267)125-149(315(271,272)273)127-165(186)227(180)75-41-96-309(253,254)255;;;;;/h29-31,48-57,103-131,140H,22-28,32-47,58-102H2,1-21H3,(H18-3,210,211,212,213,214,215,231,232,233,234,235,236,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285);5*1H/p+1/i;4*1+1D;1+1.

What are the key properties of CID 158340479?

CID 158340479 has a molecular weight of 4757.58 g/mol, XLogP of 23.17, 117 rotatable bonds, 19 hydrogen bond donors, and 73 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158340479 is sourced from PubChem (CID 158340479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).