[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate

C125H155N9O53S2 — CID 157072612

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate (PubChem CID 157072612) has the molecular formula C125H155N9O53S2 and a molecular weight of 2695.76 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate
• PubChem CID: 157072612
• Molecular Formula: C125H155N9O53S2
• Molecular Weight: 2695.76 g/mol
• Exact Mass: 2693.92
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate
• SMILES: CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CNC(=O)C(CSCC2O[C@@H]3O[C@]4(O)CO[C@@H](C[C@@H]5C(CO)O[C@@H](O[C@H]6CC(O)[C@@H](OC6CSC[C@@H](NC)C(=O)NCC(=O)O[C@]6(CC)C(=O)OCc7c6cc6n(c7=O)Cc7cc8ccccc8nc7-6)O[C@H]6CC(O)[C@H](OC6CO)O[C@]6(O)CO[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]2[C@H](O)C3O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)C4)CC(=O)CCOCCOCCC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.O.O.O
• InChI: InChI=1S/C102H129N7O45S2.C23H20N2O5.3H2O/c1-5-100(55-25-60-75-48(21-46-11-7-9-13-57(46)106-75)32-108(60)89(130)53(55)37-138-97(100)132)151-73(118)30-104-87(128)50(23-51(114)16-18-137-20-19-136-17-15-45(3)113)39-155-42-72-85-79(122)82(125)96(148-72)153-99(134)29-64(117)65(140-43-99)24-52-68(34-110)144-94(80(123)77(52)120)143-67-27-62(115)91(142-66-28-63(116)92(145-69(66)35-111)154-102(135)44-141-93(83(126)86(102)127)149-84-70(36-112)146-95(150-85)81(124)78(84)121)147-71(67)41-156-40-59(103-4)88(129)105-31-74(119)152-101(6-2)56-26-61-76-49(22-47-12-8-10-14-58(47)107-76)33-109(61)90(131)54(56)38-139-98(101)133;1-3-19(26)30-23(4-2)16-10-18-20-14(9-13-7-5-6-8-17(13)24-20)11-25(18)21(27)15(16)12-29-22(23)28;;;/h7-14,21-22,25-26,50,52,59,62-72,77-86,91-96,103,110-112,115-117,120-127,134-135H,5-6,15-20,23-24,27-44H2,1-4H3,(H,104,128)(H,105,129);5-10H,3-4,11-12H2,1-2H3;3*1H2/t50?,52-,59-,62?,63?,64?,65+,66+,67+,68?,69?,70?,71?,72?,77+,78-,79-,80?,81?,82?,83?,84-,85+,86-,91-,92-,93-,94-,95-,96-,99+,100+,101+,102-;23-;;;/m10.../s1
• InChIKey: JWNGHSBFSWFCGU-ARYPICFMSA-N
• XLogP: -5.43
• TPSA: 923.47 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 59
• Rotatable Bonds: 36
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.76
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate (CID 157072612) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate is CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CNC(=O)C(CSCC2O[C@@H]3O[C@]4(O)CO[C@@H](C[C@@H]5C(CO)O[C@@H](O[C@H]6CC(O)[C@@H](OC6CSC[C@@H](NC)C(=O)NCC(=O)O[C@]6(CC)C(=O)OCc7c6cc6n(c7=O)Cc7cc8ccccc8nc7-6)O[C@H]6CC(O)[C@H](OC6CO)O[C@]6(O)CO[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]2[C@H](O)C3O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)C4)CC(=O)CCOCCOCCC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.O.O.O.

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate?

The InChIKey is JWNGHSBFSWFCGU-ARYPICFMSA-N. The full InChI is InChI=1S/C102H129N7O45S2.C23H20N2O5.3H2O/c1-5-100(55-25-60-75-48(21-46-11-7-9-13-57(46)106-75)32-108(60)89(130)53(55)37-138-97(100)132)151-73(118)30-104-87(128)50(23-51(114)16-18-137-20-19-136-17-15-45(3)113)39-155-42-72-85-79(122)82(125)96(148-72)153-99(134)29-64(117)65(140-43-99)24-52-68(34-110)144-94(80(123)77(52)120)143-67-27-62(115)91(142-66-28-63(116)92(145-69(66)35-111)154-102(135)44-141-93(83(126)86(102)127)149-84-70(36-112)146-95(150-85)81(124)78(84)121)147-71(67)41-156-40-59(103-4)88(129)105-31-74(119)152-101(6-2)56-26-61-76-49(22-47-12-8-10-14-58(47)107-76)33-109(61)90(131)54(56)38-139-98(101)133;1-3-19(26)30-23(4-2)16-10-18-20-14(9-13-7-5-6-8-17(13)24-20)11-25(18)21(27)15(16)12-29-22(23)28;;;/h7-14,21-22,25-26,50,52,59,62-72,77-86,91-96,103,110-112,115-117,120-127,134-135H,5-6,15-20,23-24,27-44H2,1-4H3,(H,104,128)(H,105,129);5-10H,3-4,11-12H2,1-2H3;3*1H2/t50?,52-,59-,62?,63?,64?,65+,66+,67+,68?,69?,70?,71?,72?,77+,78-,79-,80?,81?,82?,83?,84-,85+,86-,91-,92-,93-,94-,95-,96-,99+,100+,101+,102-;23-;;;/m10.../s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate?

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate has a molecular weight of 2695.76 g/mol, XLogP of -5.43, 36 rotatable bonds, 19 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3R,6R,8R,11S,13R,16S,18S,21S,23S,26S,28R,31R,33R,36R,38R,42S,48R)-15-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,26,36,37,38,39,41,42,43,45,47,48,49-tridecahydroxy-10,20,35-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate;trihydrate is sourced from PubChem (CID 157072612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).