(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate

C124H174N8O49S2 — CID 123638705

About (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate (PubChem CID 123638705) has the molecular formula C124H174N8O49S2 and a molecular weight of 2624.90 g/mol. Its IUPAC name is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate
• PubChem CID: 123638705
• Molecular Formula: C124H174N8O49S2
• Molecular Weight: 2624.90 g/mol
• Exact Mass: 2623.08
• IUPAC Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate
• SMILES: CCCC(C)(C)NC(CSCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CSCC(NC(=O)CCOC(C)(CC)CCOC(C)(CC)CCC(=O)C(C)(CC)CC)C(=O)NCC(=O)OC7(CC)C(=O)OCc8c7cc7n(c8=O)Cc8c-7nc7ccc(O)cc7c8CC)OC(OC7C(CO)OC(OC8CC(O)C(OC1CC2O)OC8CO)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(=O)NCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC
• InChI: InChI=1S/C124H174N8O49S2/c1-15-30-119(10,11)130-71(107(157)126-42-88(145)181-124(23-9)67-38-73-90-63(44-132(73)109(159)65(67)51-163-118(124)161)59(17-3)61-36-57(139)25-27-69(61)129-90)53-183-54-83-77-40-75(141)111(173-83)175-101-79(46-134)170-113(97(152)92(101)147)176-103-81(48-136)171-114(98(153)93(103)148)177-104-82(49-137)172-115(99(154)94(104)149)179-105-84(174-116(100(155)95(105)150)178-102-80(47-135)169-112(96(151)91(102)146)167-76-39-74(140)110(166-77)168-78(76)45-133)55-182-52-70(127-86(143)29-33-164-122(14,21-7)32-34-165-121(13,20-6)31-28-85(142)120(12,18-4)19-5)106(156)125-41-87(144)180-123(22-8)66-37-72-89-62(43-131(72)108(158)64(66)50-162-117(123)160)58(16-2)60-35-56(138)24-26-68(60)128-89/h24-27,35-38,70-71,74-84,91-105,110-116,130,133-141,146-155H,15-23,28-34,39-55H2,1-14H3,(H,125,156)(H,126,157)(H,127,143)
• InChIKey: IFQJQKDYWNNHDJ-UHFFFAOYSA-N
• XLogP: -1.29
• TPSA: 823.43 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 56
• Rotatable Bonds: 46
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2624.90
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate?

The IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate (CID 123638705) is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate.

What is the SMILES notation for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate?

The canonical SMILES for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate is CCCC(C)(C)NC(CSCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CSCC(NC(=O)CCOC(C)(CC)CCOC(C)(CC)CCC(=O)C(C)(CC)CC)C(=O)NCC(=O)OC7(CC)C(=O)OCc8c7cc7n(c8=O)Cc8c-7nc7ccc(O)cc7c8CC)OC(OC7C(CO)OC(OC8CC(O)C(OC1CC2O)OC8CO)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(=O)NCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC.

What is the InChIKey of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate?

The InChIKey is IFQJQKDYWNNHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H174N8O49S2/c1-15-30-119(10,11)130-71(107(157)126-42-88(145)181-124(23-9)67-38-73-90-63(44-132(73)109(159)65(67)51-163-118(124)161)59(17-3)61-36-57(139)25-27-69(61)129-90)53-183-54-83-77-40-75(141)111(173-83)175-101-79(46-134)170-113(97(152)92(101)147)176-103-81(48-136)171-114(98(153)93(103)148)177-104-82(49-137)172-115(99(154)94(104)149)179-105-84(174-116(100(155)95(105)150)178-102-80(47-135)169-112(96(151)91(102)146)167-76-39-74(140)110(166-77)168-78(76)45-133)55-182-52-70(127-86(143)29-33-164-122(14,21-7)32-34-165-121(13,20-6)31-28-85(142)120(12,18-4)19-5)106(156)125-41-87(144)180-123(22-8)66-37-72-89-62(43-131(72)108(158)64(66)50-162-117(123)160)58(16-2)60-35-56(138)24-26-68(60)128-89/h24-27,35-38,70-71,74-84,91-105,110-116,130,133-141,146-155H,15-23,28-34,39-55H2,1-14H3,(H,125,156)(H,126,157)(H,127,143).

What are the key properties of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate?

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate has a molecular weight of 2624.90 g/mol, XLogP of -1.29, 46 rotatable bonds, 23 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[[3-[[30-[[3-[[2-[(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(2-methylpentan-2-ylamino)-3-oxopropyl]sulfanylmethyl]-37,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]-2-[3-[1-(7-ethyl-3,7-dimethyl-6-oxononan-3-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]propanoyl]amino]acetate is sourced from PubChem (CID 123638705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).