Question 1

What is the IUPAC name of 2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate?

Accepted Answer

The IUPAC name of 2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate (CID 140655536) is 2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate.

Question 2

What is the SMILES notation for 2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate?

Accepted Answer

The canonical SMILES for 2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate is CCCN(CCC[Si](C)(C)O[Si]12O[Si]3(O[Si](C)(C)CCCN(CCS(=O)(=O)OC)c4ccc(Oc5cc(O)c6c(c5N)C(=O)c5ccccc5C6=O)cc4)O[Si]4(O[Si](C)(C)CCCN(CCS(=O)(=O)OC)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)O[Si](O[Si](C)(C)CCCN(CCS(=O)(=O)[O-])c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)(O1)O[Si@]1(O[Si](C)(C)CCCN(CCS(=O)(=O)OC)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)O[Si](O[Si](C)(C)CCCN(CCS(=O)(=O)[O-])c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)(O4)O[Si](O[Si](C)(C)CCCN(CCS(=O)(=O)OC)c4ccc(Oc5cc(O)c6c(c5N)C(=O)c5ccccc5C6=O)cc4)(O3)O[Si@@](O[Si](C)(C)CCCN(CCS(=O)(=O)OC)c3ccc(Oc4cc(O)c5c(c4N)C(=O)c4ccccc4C5=O)cc3)(O2)O1)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.

Question 3

What is the InChIKey of 2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate?

Accepted Answer

The InChIKey is HPDDFHLFKGWXJC-XJVJKDFUSA-L. The full InChI is InChI=1S/C222H244N16O73S7Si16/c1-23-96-231(135-64-80-143(81-65-135)284-175-127-167(239)183-191(199(175)223)215(255)159-56-32-24-48-151(159)207(183)247)97-40-119-319(7,8)292-327-300-328(293-320(9,10)120-41-98-232(105-112-312(263,264)265)136-66-82-144(83-67-136)285-176-128-168(240)184-192(200(176)224)216(256)160-57-33-25-49-152(160)208(184)248)303-332(297-324(17,18)124-45-102-236(109-116-316(273,274)281-4)140-74-90-148(91-75-140)289-180-132-172(244)188-196(204(180)228)220(260)164-61-37-29-53-156(164)212(188)252)305-329(294-321(11,12)121-42-99-233(106-113-313(266,267)268)137-68-84-145(85-69-137)286-177-129-169(241)185-193(201(177)225)217(257)161-58-34-26-50-153(161)209(185)249)306-333(304-328,298-325(19,20)125-46-103-237(110-117-317(275,276)282-5)141-76-92-149(93-77-141)290-181-133-173(245)189-197(205(181)229)221(261)165-62-38-30-54-157(165)213(189)253)309-331(302-327,296-323(15,16)123-44-101-235(108-115-315(271,272)280-3)139-72-88-147(89-73-139)288-179-131-171(243)187-195(203(179)227)219(259)163-60-36-28-52-155(163)211(187)251)311-334(307-329,299-326(21,22)126-47-104-238(111-118-318(277,278)283-6)142-78-94-150(95-79-142)291-182-134-174(246)190-198(206(182)230)222(262)166-63-39-31-55-158(166)214(190)254)310-330(301-327,308-332)295-322(13,14)122-43-100-234(107-114-314(269,270)279-2)138-70-86-146(87-71-138)287-178-130-170(242)186-194(202(178)226)218(258)162-59-35-27-51-154(162)210(186)250/h24-39,48-95,127-134,239-246H,23,40-47,96-126,223-230H2,1-22H3,(H,263,264,265)(H,266,267,268)/p-2/t327?,328?,329?,330-,331?,332+,333?,334?/m0/s1.

Question 4

What are the key properties of 2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate?

Accepted Answer

2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate has a molecular weight of 4976.26 g/mol, XLogP of 31.91, 100 rotatable bonds, 16 hydrogen bond donors, and 89 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate is sourced from PubChem (CID 140655536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	4976.26
LogP ≤ 5	31.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	89

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate
PubChem CID	140655536
Molecular Formula	C222H242N16O73S7Si16-2
Molecular Weight	4976.26 g/mol
Exact Mass	4971.01
IUPAC Name	2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-[3-[dimethyl-[[(3S,5S)-3,5,7,11,13-pentakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxysulfonylethyl)anilino]propyl-dimethylsilyl]oxy]-15-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-propylanilino]propyl-dimethylsilyl]oxy-9-[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-sulfonatoethyl)anilino]propyl-dimethylsilyl]oxy-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silyl]propyl]anilino]ethanesulfonate
SMILES	CCCN(CCC[Si](C)(C)O[Si]12O[Si]3(O[Si](C)(C)CCCN(CCS(=O)(=O)OC)c4ccc(Oc5cc(O)c6c(c5N)C(=O)c5ccccc5C6=O)cc4)O[Si]4(O[Si](C)(C)CCCN(CCS(=O)(=O)OC)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)O[Si](O[Si](C)(C)CCCN(CCS(=O)(=O)[O-])c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)(O1)O[Si@]1(O[Si](C)(C)CCCN(CCS(=O)(=O)OC)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)O[Si](O[Si](C)(C)CCCN(CCS(=O)(=O)[O-])c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)(O4)O[Si](O[Si](C)(C)CCCN(CCS(=O)(=O)OC)c4ccc(Oc5cc(O)c6c(c5N)C(=O)c5ccccc5C6=O)cc4)(O3)O[Si@@](O[Si](C)(C)CCCN(CCS(=O)(=O)OC)c3ccc(Oc4cc(O)c5c(c4N)C(=O)c4ccccc4C5=O)cc3)(O2)O1)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChI	InChI=1S/C222H244N16O73S7Si16/c1-23-96-231(135-64-80-143(81-65-135)284-175-127-167(239)183-191(199(175)223)215(255)159-56-32-24-48-151(159)207(183)247)97-40-119-319(7,8)292-327-300-328(293-320(9,10)120-41-98-232(105-112-312(263,264)265)136-66-82-144(83-67-136)285-176-128-168(240)184-192(200(176)224)216(256)160-57-33-25-49-152(160)208(184)248)303-332(297-324(17,18)124-45-102-236(109-116-316(273,274)281-4)140-74-90-148(91-75-140)289-180-132-172(244)188-196(204(180)228)220(260)164-61-37-29-53-156(164)212(188)252)305-329(294-321(11,12)121-42-99-233(106-113-313(266,267)268)137-68-84-145(85-69-137)286-177-129-169(241)185-193(201(177)225)217(257)161-58-34-26-50-153(161)209(185)249)306-333(304-328,298-325(19,20)125-46-103-237(110-117-317(275,276)282-5)141-76-92-149(93-77-141)290-181-133-173(245)189-197(205(181)229)221(261)165-62-38-30-54-157(165)213(189)253)309-331(302-327,296-323(15,16)123-44-101-235(108-115-315(271,272)280-3)139-72-88-147(89-73-139)288-179-131-171(243)187-195(203(179)227)219(259)163-60-36-28-52-155(163)211(187)251)311-334(307-329,299-326(21,22)126-47-104-238(111-118-318(277,278)283-6)142-78-94-150(95-79-142)291-182-134-174(246)190-198(206(182)230)222(262)166-63-39-31-55-158(166)214(190)254)310-330(301-327,308-332)295-322(13,14)122-43-100-234(107-114-314(269,270)279-2)138-70-86-146(87-71-138)287-178-130-170(242)186-194(202(178)226)218(258)162-59-35-27-51-154(162)210(186)250/h24-39,48-95,127-134,239-246H,23,40-47,96-126,223-230H2,1-22H3,(H,263,264,265)(H,266,267,268)/p-2/t327?,328?,329?,330-,331?,332+,333?,334?/m0/s1
InChIKey	HPDDFHLFKGWXJC-XJVJKDFUSA-L
XLogP	31.91
TPSA	1258.73 Å²
H-Bond Donors	16
H-Bond Acceptors	89
Rotatable Bonds	100
Heavy Atoms	334
Complexity	—