N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide

C226H378N12O36 — CID 58984414

IUPACN-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide
SMILESCC(CCC(=O)NCCCCC(NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C(=O)NCCCN(CCCCN(CCCNC(=O)C(CCCCNC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C(=O)C(CCCCNC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C(=O)C(CCCCNC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C226H378N12O36/c1-123(147-49-57-155-199-163(115-183(255)219(147,155)17)211(9)81-73-139(239)99-131(211)107-175(199)247)41-65-191(263)227-89-29-25-37-171(233-195(267)69-45-127(5)151-53-61-159-203-167(119-187(259)223(151,159)21)215(13)85-77-143(243)103-135(215)111-179(203)251)207(271)231-93-35-97-237(209(273)173(235-197(269)71-47-129(7)153-55-63-161-205-169(121-189(261)225(153,161)23)217(15)87-79-145(245)105-137(217)113-181(205)253)39-27-31-91-229-193(265)67-43-125(3)149-51-59-157-201-165(117-185(257)221(149,157)19)213(11)83-75-141(241)101-133(213)109-177(201)249)95-33-34-96-238(210(274)174(236-198(270)72-48-130(8)154-56-64-162-206-170(122-190(262)226(154,162)24)218(16)88-80-146(246)106-138(218)114-182(206)254)40-28-32-92-230-194(266)68-44-126(4)150-52-60-158-202-166(118-186(258)222(150,158)20)214(12)84-76-142(242)102-134(214)110-178(202)250)98-36-94-232-208(272)172(234-196(268)70-46-128(6)152-54-62-160-204-168(120-188(260)224(152,160)22)216(14)86-78-144(244)104-136(216)112-180(204)252)38-26-30-90-228-192(264)66-42-124(2)148-50-58-156-200-164(116-184(256)220(148,156)18)212(10)82-74-140(240)100-132(212)108-176(200)248/h123-190,199-206,239-262H,25-122H2,1-24H3,(H,227,263)(H,228,264)(H,229,265)(H,230,266)(H,231,271)(H,232,272)(H,233,267)(H,234,268)(H,235,269)(H,236,270)/t123?,124?,125?,126?,127?,128?,129?,130?,131-,132-,133-,134-,135-,136-,137-,138-,139+,140+,141+,142+,143+,144+,145+,146+,147?,148?,149?,150?,151?,152?,153?,154?,155?,156?,157?,158?,159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171?,172?,173?,174?,175?,176?,177?,178?,179?,180?,181?,182?,183?,184?,185?,186?,187?,188?,189?,190?,199+,200+,201+,202+,203+,204+,205+,206+,211?,212?,213?,214?,215?,216?,217?,218?,219?,220?,221?,222?,223?,224?,225?,226?/m1/s1
InChIKeyFHCFIIUINVOFCB-QJJGOAHVSA-N
MW3839.56 g/mol
LogP26.54
Rot. Bonds73

About N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide

N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide (PubChem CID 58984414) has the molecular formula C226H378N12O36 and a molecular weight of 3839.56 g/mol. Its IUPAC name is N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide.

Molecular Properties

Compound NameN-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide
PubChem CID58984414
Molecular FormulaC226H378N12O36
Molecular Weight3839.56 g/mol
Exact Mass3836.81
IUPAC NameN-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide
SMILESCC(CCC(=O)NCCCCC(NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C(=O)NCCCN(CCCCN(CCCNC(=O)C(CCCCNC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C(=O)C(CCCCNC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C(=O)C(CCCCNC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C226H378N12O36/c1-123(147-49-57-155-199-163(115-183(255)219(147,155)17)211(9)81-73-139(239)99-131(211)107-175(199)247)41-65-191(263)227-89-29-25-37-171(233-195(267)69-45-127(5)151-53-61-159-203-167(119-187(259)223(151,159)21)215(13)85-77-143(243)103-135(215)111-179(203)251)207(271)231-93-35-97-237(209(273)173(235-197(269)71-47-129(7)153-55-63-161-205-169(121-189(261)225(153,161)23)217(15)87-79-145(245)105-137(217)113-181(205)253)39-27-31-91-229-193(265)67-43-125(3)149-51-59-157-201-165(117-185(257)221(149,157)19)213(11)83-75-141(241)101-133(213)109-177(201)249)95-33-34-96-238(210(274)174(236-198(270)72-48-130(8)154-56-64-162-206-170(122-190(262)226(154,162)24)218(16)88-80-146(246)106-138(218)114-182(206)254)40-28-32-92-230-194(266)68-44-126(4)150-52-60-158-202-166(118-186(258)222(150,158)20)214(12)84-76-142(242)102-134(214)110-178(202)250)98-36-94-232-208(272)172(234-196(268)70-46-128(6)152-54-62-160-204-168(120-188(260)224(152,160)22)216(14)86-78-144(244)104-136(216)112-180(204)252)38-26-30-90-228-192(264)66-42-124(2)148-50-58-156-200-164(116-184(256)220(148,156)18)212(10)82-74-140(240)100-132(212)108-176(200)248/h123-190,199-206,239-262H,25-122H2,1-24H3,(H,227,263)(H,228,264)(H,229,265)(H,230,266)(H,231,271)(H,232,272)(H,233,267)(H,234,268)(H,235,269)(H,236,270)/t123?,124?,125?,126?,127?,128?,129?,130?,131-,132-,133-,134-,135-,136-,137-,138-,139+,140+,141+,142+,143+,144+,145+,146+,147?,148?,149?,150?,151?,152?,153?,154?,155?,156?,157?,158?,159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171?,172?,173?,174?,175?,176?,177?,178?,179?,180?,181?,182?,183?,184?,185?,186?,187?,188?,189?,190?,199+,200+,201+,202+,203+,204+,205+,206+,211?,212?,213?,214?,215?,216?,217?,218?,219?,220?,221?,222?,223?,224?,225?,226?/m1/s1
InChIKeyFHCFIIUINVOFCB-QJJGOAHVSA-N
XLogP26.54
TPSA817.14 Ų
H-Bond Donors34
H-Bond Acceptors36
Rotatable Bonds73
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003839.56
LogP ≤ 526.54
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1036

Analyze N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide with MolForge

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Related Compounds

(4R)-N-[3-(dimethylamino)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 46780965
(2S)-6-acetamido-N-[[4-[[[(2S)-6-acetamido-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide
CID 71624367
N-(4-aminobutyl)-4-[(3R,5S,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 157383334
N-octyl-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 145176549
(4S)-N-(5-aminopentyl)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 171117878
3-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]propane-1-sulfonic acid
CID 138475595
4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid
CID 118657453
6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid
CID 102279149
trimethyl-[3-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium
CID 121368428
6-amino-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]hexanoic acid
CID 19032058
N-[2-oxo-2-[3-[3-[[2-[4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]acetyl]amino]propylamino]propylamino]ethyl]-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 23181227
2-[[(4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 46783527

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide?
The IUPAC name of N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide (CID 58984414) is N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide.
What is the SMILES notation for N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide?
The canonical SMILES for N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide is CC(CCC(=O)NCCCCC(NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C(=O)NCCCN(CCCCN(CCCNC(=O)C(CCCCNC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C(=O)C(CCCCNC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C(=O)C(CCCCNC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)NC(=O)CCC(C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C)C1CCC2[C@@H]3C(O)C[C@H]4C[C@@H](O)CCC4(C)C3CC(O)C12C.
What is the InChIKey of N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide?
The InChIKey is FHCFIIUINVOFCB-QJJGOAHVSA-N. The full InChI is InChI=1S/C226H378N12O36/c1-123(147-49-57-155-199-163(115-183(255)219(147,155)17)211(9)81-73-139(239)99-131(211)107-175(199)247)41-65-191(263)227-89-29-25-37-171(233-195(267)69-45-127(5)151-53-61-159-203-167(119-187(259)223(151,159)21)215(13)85-77-143(243)103-135(215)111-179(203)251)207(271)231-93-35-97-237(209(273)173(235-197(269)71-47-129(7)153-55-63-161-205-169(121-189(261)225(153,161)23)217(15)87-79-145(245)105-137(217)113-181(205)253)39-27-31-91-229-193(265)67-43-125(3)149-51-59-157-201-165(117-185(257)221(149,157)19)213(11)83-75-141(241)101-133(213)109-177(201)249)95-33-34-96-238(210(274)174(236-198(270)72-48-130(8)154-56-64-162-206-170(122-190(262)226(154,162)24)218(16)88-80-146(246)106-138(218)114-182(206)254)40-28-32-92-230-194(266)68-44-126(4)150-52-60-158-202-166(118-186(258)222(150,158)20)214(12)84-76-142(242)102-134(214)110-178(202)250)98-36-94-232-208(272)172(234-196(268)70-46-128(6)152-54-62-160-204-168(120-188(260)224(152,160)22)216(14)86-78-144(244)104-136(216)112-180(204)252)38-26-30-90-228-192(264)66-42-124(2)148-50-58-156-200-164(116-184(256)220(148,156)18)212(10)82-74-140(240)100-132(212)108-176(200)248/h123-190,199-206,239-262H,25-122H2,1-24H3,(H,227,263)(H,228,264)(H,229,265)(H,230,266)(H,231,271)(H,232,272)(H,233,267)(H,234,268)(H,235,269)(H,236,270)/t123?,124?,125?,126?,127?,128?,129?,130?,131-,132-,133-,134-,135-,136-,137-,138-,139+,140+,141+,142+,143+,144+,145+,146+,147?,148?,149?,150?,151?,152?,153?,154?,155?,156?,157?,158?,159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171?,172?,173?,174?,175?,176?,177?,178?,179?,180?,181?,182?,183?,184?,185?,186?,187?,188?,189?,190?,199+,200+,201+,202+,203+,204+,205+,206+,211?,212?,213?,214?,215?,216?,217?,218?,219?,220?,221?,222?,223?,224?,225?,226?/m1/s1.
What are the key properties of N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide?
N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide has a molecular weight of 3839.56 g/mol, XLogP of 26.54, 73 rotatable bonds, 34 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[4-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoyl-[3-[2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]propyl]amino]butyl]amino]propyl]-2,6-bis[4-[(3S,5R,8R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanamide is sourced from PubChem (CID 58984414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).