KISS-1 (68-121)（CAS号：374683-24-6）

O=C(C1CCCN1C(C(CO)NC(C(CC(C)C)NC(C(CO)NC(C(C(C)O)NC(CN)=O)=O)=O)=O)=O)N1CCCC1C(N1CCCC1C(NC(C(NC(C(NC(C(NCC(NC(C(NC(C(NC(C(NC(CCC(N)=O)C(N1CCCC1C(NCC(NC(C(NC(CO)C(NC(C)C(N1CCCC1C(NC(CC1=CNC=N1)C(NC(CO)C(NC(CCCNC(=N)N)C(NC(CCC(N)=O)C(NC(C(C)CC)C(N1CCCC1C(NC(C)C(N1CCCC1C(NC(C(NCC(NC(C(NC(C(NC(C(NC(C(NC(CCC(N)=O)C(NC(CCCNC(=N)N)C(NC(CCC(=O)O)C(NC(CCCCN)C(NC(CC(=O)O)C(NC(CC(C)C)C(N1CCCC1C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(NCC(NC(C(NC(C(NC(C(N)=O)CC1C=CC=CC=1)=O)CCCNC(=N)N)=O)CC(C)C)=O)=O)CC1C=CC=CC=1)=O)CO)=O)CC(N)=O)=O)CC1=CNC2C=CC=CC1=2)=O)CC(N)=O)=O)CC1C=CC(=CC=1)O)=O)CC(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)C(C)C)=O)CC(C)C)=O)C(C)C)=O)C)=O)=O)CCC(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)CC(C)C)=O)=O)=O)=O)CCC(N)=O)=O)CCCNC(=N)N)=O)CO)=O)=O)CO)=O)CO)=O)CCC(=O)O)=O)=O

InChI

1S/C258H401N79O78/c1-21-131(16)204(329-220(381)152(70-77-189(264)351)301-213(374)147(53-34-84-281-257(274)275)299-234(395)173(118-341)322-226(387)164(103-140-110-278-123-288-140)315-242(403)181-58-38-87-331(181)247(408)133(18)290-232(393)172(117-340)321-222(383)158(95-125(4)5)293-197(359)114-287-238(399)178-55-36-88-332(178)249(410)155(71-78-190(265)352)306-218(379)150(68-75-187(262)349)300-212(373)146(52-33-83-280-256(272)273)298-233(394)171(116-339)294-198(360)113-286-210(371)170(115-338)319-237(398)175(120-343)320-219(380)154(73-80-200(363)364)304-241(402)183-60-40-90-334(183)252(413)185-62-43-93-337(185)253(414)184-61-42-92-336(184)251(412)177(122-345)325-223(384)159(96-126(6)7)308-236(397)176(121-344)324-246(407)205(135(20)346)326-194(356)108-260)254(415)335-91-41-56-179(335)239(400)291-134(19)248(409)330-86-37-57-180(330)240(401)303-149(67-74-186(261)348)208(369)284-111-195(357)289-132(17)207(368)327-202(129(12)13)245(406)317-160(97-127(8)9)231(392)328-203(130(14)15)244(405)305-151(69-76-188(263)350)216(377)296-145(51-32-82-279-255(270)271)211(372)302-153(72-79-199(361)362)217(378)295-144(50-30-31-81-259)215(376)314-168(107-201(365)366)230(391)318-169(98-128(10)11)250(411)333-89-39-59-182(333)243(404)316-167(106-193(268)355)228(389)310-162(101-138-63-65-141(347)66-64-138)224(385)312-165(104-191(266)353)227(388)311-163(102-139-109-283-143-49-29-28-48-142(139)143)225(386)313-166(105-192(267)354)229(390)323-174(119-342)235(396)309-161(100-137-46-26-23-27-47-137)209(370)285-112-196(358)292-157(94-124(2)3)221(382)297-148(54-35-85-282-258(276)277)214(375)307-156(206(269)367)99-136-44-24-22-25-45-136/h22-29,44-49,63-66,109-110,123-135,144-185,202-205,283,338-347H,21,30-43,50-62,67-108,111-122,259-260H2,1-20H3,(H2,261,348)(H2,262,349)(H2,263,350)(H2,264,351)(H2,265,352)(H2,266,353)(H2,267,354)(H2,268,355)(H2,269,367)(H,278,288)(H,284,369)(H,285,370)(H,286,371)(H,287,399)(H,289,357)(H,290,393)(H,291,400)(H,292,358)(H,293,359)(H,294,360)(H,295,378)(H,296,377)(H,297,382)(H,298,394)(H,299,395)(H,300,373)(H,301,374)(H,302,372)(H,303,401)(H,304,402)(H,305,405)(H,306,379)(H,307,375)(H,308,397)(H,309,396)(H,310,389)(H,311,388)(H,312,385)(H,313,386)(H,314,376)(H,315,403)(H,316,404)(H,317,406)(H,318,391)(H,319,398)(H,320,380)(H,321,383)(H,322,387)(H,323,390)(H,324,407)(H,325,384)(H,326,356)(H,327,368)(H,328,392)(H,329,381)(H,361,362)(H,363,364)(H,365,366)(H4,270,271,279)(H4,272,273,280)(H4,274,275,281)(H4,276,277,282)

InChIKey

KAHDONZOCXSKII-UHFFFAOYSA-N

LogP

-32.868920000000216

拓扑极性表面积

2518.0999999999995 Ų

氢键供体/受体

98 / 157

复杂度

15500