Endless Knot

C366H384N72O12S24 — CID 154706834

IUPAC—
SMILESCC(C)CCn1c2nc3ccc(cc31)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc-2n1
InChIInChI=1S/C366H384N72O12S24/c1-217(2)157-169-427-295-205-235-133-145-247(295)385-307(427)259-109-97-121-271(367-259)319-397-343-355(451-319)409-331(463-343)283-193-229(421(25)26)194-284(379-283)332-410-356-344(464-332)398-320(452-356)272-122-98-110-260(368-272)308-387-249-147-135-237(207-297(249)429(308)171-159-219(5)6)441-183-87-75-63-51-39-40-52-64-76-88-184-442-238-136-148-250-298(208-238)430(172-160-220(7)8)311(389-250)263-113-101-125-275(371-263)323-401-347-359(455-323)413-335(467-347)287-197-231(423(29)30)198-288(381-287)336-414-360-348(468-336)402-324(456-360)276-126-102-114-264(372-276)312-391-253-151-139-241(211-301(253)433(312)175-163-223(13)14)445-187-91-79-67-55-43-44-56-68-80-92-188-446-242-140-152-254-302(212-242)434(176-164-224(15)16)315(393-254)267-117-105-129-279(375-267)327-405-351-363(459-327)417-339(471-351)291-201-233(425(33)34)202-292(383-291)340-418-364-352(472-340)406-328(460-364)280-130-106-118-268(376-280)316-395-257-155-143-245(215-305(257)437(316)179-167-227(21)22)449-191-95-83-71-59-47-48-60-72-84-96-192-450-246-144-156-258-306(216-246)438(180-168-228(23)24)318(396-258)270-120-108-132-282(378-270)330-408-354-366(462-330)420-342(474-354)294-204-234(426(35)36)203-293(384-294)341-419-365-353(473-341)407-329(461-365)281-131-107-119-269(377-281)317-394-256-154-142-244(214-304(256)436(317)178-166-226(19)20)448-190-94-82-70-58-46-45-57-69-81-93-189-447-243-141-153-255-303(213-243)435(177-165-225(17)18)314(392-255)266-116-104-128-278(374-266)326-404-350-362(458-326)416-338(470-350)290-200-232(424(31)32)199-289(382-290)337-415-361-349(469-337)403-325(457-361)277-127-103-115-265(373-277)313-390-252-150-138-240(210-300(252)432(313)174-162-222(11)12)444-186-90-78-66-54-42-41-53-65-77-89-185-443-239-137-149-251-299(209-239)431(173-161-221(9)10)310(388-251)262-112-100-124-274(370-262)322-400-346-358(454-322)412-334(466-346)286-196-230(422(27)28)195-285(380-286)333-411-357-345(465-333)399-321(453-357)273-123-99-111-261(369-273)309-386-248-146-134-236(206-296(248)428(309)170-158-218(3)4)440-182-86-74-62-50-38-37-49-61-73-85-181-439-235/h37-48,97-156,193-228H,49-96,157-192H2,1-36H3/b38-37-,40-39+,42-41+,44-43-,46-45+,48-47+
InChIKeyGFKBQBGPEYWNEE-NGPRZPJVSA-N
MW6753.20 g/mol
LogP97.87
Rot. Bonds42

About Endless Knot

Endless Knot (PubChem CID 154706834) has the molecular formula C366H384N72O12S24 and a molecular weight of 6753.20 g/mol.

Molecular Properties

Compound NameEndless Knot
PubChem CID154706834
Molecular FormulaC366H384N72O12S24
Molecular Weight6753.20 g/mol
Exact Mass6746.49
IUPAC Name—
SMILESCC(C)CCn1c2nc3ccc(cc31)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc-2n1
InChIInChI=1S/C366H384N72O12S24/c1-217(2)157-169-427-295-205-235-133-145-247(295)385-307(427)259-109-97-121-271(367-259)319-397-343-355(451-319)409-331(463-343)283-193-229(421(25)26)194-284(379-283)332-410-356-344(464-332)398-320(452-356)272-122-98-110-260(368-272)308-387-249-147-135-237(207-297(249)429(308)171-159-219(5)6)441-183-87-75-63-51-39-40-52-64-76-88-184-442-238-136-148-250-298(208-238)430(172-160-220(7)8)311(389-250)263-113-101-125-275(371-263)323-401-347-359(455-323)413-335(467-347)287-197-231(423(29)30)198-288(381-287)336-414-360-348(468-336)402-324(456-360)276-126-102-114-264(372-276)312-391-253-151-139-241(211-301(253)433(312)175-163-223(13)14)445-187-91-79-67-55-43-44-56-68-80-92-188-446-242-140-152-254-302(212-242)434(176-164-224(15)16)315(393-254)267-117-105-129-279(375-267)327-405-351-363(459-327)417-339(471-351)291-201-233(425(33)34)202-292(383-291)340-418-364-352(472-340)406-328(460-364)280-130-106-118-268(376-280)316-395-257-155-143-245(215-305(257)437(316)179-167-227(21)22)449-191-95-83-71-59-47-48-60-72-84-96-192-450-246-144-156-258-306(216-246)438(180-168-228(23)24)318(396-258)270-120-108-132-282(378-270)330-408-354-366(462-330)420-342(474-354)294-204-234(426(35)36)203-293(384-294)341-419-365-353(473-341)407-329(461-365)281-131-107-119-269(377-281)317-394-256-154-142-244(214-304(256)436(317)178-166-226(19)20)448-190-94-82-70-58-46-45-57-69-81-93-189-447-243-141-153-255-303(213-243)435(177-165-225(17)18)314(392-255)266-116-104-128-278(374-266)326-404-350-362(458-326)416-338(470-350)290-200-232(424(31)32)199-289(382-290)337-415-361-349(469-337)403-325(457-361)277-127-103-115-265(373-277)313-390-252-150-138-240(210-300(252)432(313)174-162-222(11)12)444-186-90-78-66-54-42-41-53-65-77-89-185-443-239-137-149-251-299(209-239)431(173-161-221(9)10)310(388-251)262-112-100-124-274(370-262)322-400-346-358(454-322)412-334(466-346)286-196-230(422(27)28)195-285(380-286)333-411-357-345(465-333)399-321(453-357)273-123-99-111-261(369-273)309-386-248-146-134-236(206-296(248)428(309)170-158-218(3)4)440-182-86-74-62-50-38-37-49-61-73-85-181-439-235/h37-48,97-156,193-228H,49-96,157-192H2,1-36H3/b38-37-,40-39+,42-41+,44-43-,46-45+,48-47+
InChIKeyGFKBQBGPEYWNEE-NGPRZPJVSA-N
XLogP97.87
TPSA885.42 Ų
H-Bond Donors
H-Bond Acceptors108
Rotatable Bonds42
Heavy Atoms474
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006753.20
LogP ≤ 597.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 10108

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Frequently Asked Questions

What is the IUPAC name of Endless Knot?
The IUPAC name of Endless Knot (CID 154706834) is not available.
What is the SMILES notation for Endless Knot?
The canonical SMILES for Endless Knot is CC(C)CCn1c2nc3ccc(cc31)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C/CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc-2n1.
What is the InChIKey of Endless Knot?
The InChIKey is GFKBQBGPEYWNEE-NGPRZPJVSA-N. The full InChI is InChI=1S/C366H384N72O12S24/c1-217(2)157-169-427-295-205-235-133-145-247(295)385-307(427)259-109-97-121-271(367-259)319-397-343-355(451-319)409-331(463-343)283-193-229(421(25)26)194-284(379-283)332-410-356-344(464-332)398-320(452-356)272-122-98-110-260(368-272)308-387-249-147-135-237(207-297(249)429(308)171-159-219(5)6)441-183-87-75-63-51-39-40-52-64-76-88-184-442-238-136-148-250-298(208-238)430(172-160-220(7)8)311(389-250)263-113-101-125-275(371-263)323-401-347-359(455-323)413-335(467-347)287-197-231(423(29)30)198-288(381-287)336-414-360-348(468-336)402-324(456-360)276-126-102-114-264(372-276)312-391-253-151-139-241(211-301(253)433(312)175-163-223(13)14)445-187-91-79-67-55-43-44-56-68-80-92-188-446-242-140-152-254-302(212-242)434(176-164-224(15)16)315(393-254)267-117-105-129-279(375-267)327-405-351-363(459-327)417-339(471-351)291-201-233(425(33)34)202-292(383-291)340-418-364-352(472-340)406-328(460-364)280-130-106-118-268(376-280)316-395-257-155-143-245(215-305(257)437(316)179-167-227(21)22)449-191-95-83-71-59-47-48-60-72-84-96-192-450-246-144-156-258-306(216-246)438(180-168-228(23)24)318(396-258)270-120-108-132-282(378-270)330-408-354-366(462-330)420-342(474-354)294-204-234(426(35)36)203-293(384-294)341-419-365-353(473-341)407-329(461-365)281-131-107-119-269(377-281)317-394-256-154-142-244(214-304(256)436(317)178-166-226(19)20)448-190-94-82-70-58-46-45-57-69-81-93-189-447-243-141-153-255-303(213-243)435(177-165-225(17)18)314(392-255)266-116-104-128-278(374-266)326-404-350-362(458-326)416-338(470-350)290-200-232(424(31)32)199-289(382-290)337-415-361-349(469-337)403-325(457-361)277-127-103-115-265(373-277)313-390-252-150-138-240(210-300(252)432(313)174-162-222(11)12)444-186-90-78-66-54-42-41-53-65-77-89-185-443-239-137-149-251-299(209-239)431(173-161-221(9)10)310(388-251)262-112-100-124-274(370-262)322-400-346-358(454-322)412-334(466-346)286-196-230(422(27)28)195-285(380-286)333-411-357-345(465-333)399-321(453-357)273-123-99-111-261(369-273)309-386-248-146-134-236(206-296(248)428(309)170-158-218(3)4)440-182-86-74-62-50-38-37-49-61-73-85-181-439-235/h37-48,97-156,193-228H,49-96,157-192H2,1-36H3/b38-37-,40-39+,42-41+,44-43-,46-45+,48-47+.
What are the key properties of Endless Knot?
Endless Knot has a molecular weight of 6753.20 g/mol, XLogP of 97.87, 42 rotatable bonds, 0 hydrogen bond donors, and 108 hydrogen bond acceptors.
Where does this data come from?
All data for Endless Knot is sourced from PubChem (CID 154706834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).