[19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate

C59H68N2O16 — CID 123194055

About [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate

[19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate (PubChem CID 123194055) has the molecular formula C59H68N2O16 and a molecular weight of 1061.19 g/mol. Its IUPAC name is [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate.

Molecular Properties

• Compound Name: [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
• PubChem CID: 123194055
• Molecular Formula: C59H68N2O16
• Molecular Weight: 1061.19 g/mol
• Exact Mass: 1060.46
• IUPAC Name: [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)c2ccc(O[C@@H]4O[C@@H]5COC(C)(C)O[C@H]5[C@H](O)[C@H]4O)cc2)C(=O)C2=CC4CC5C(C)(C)OC(CC=C(C)C(=O)NC6CCC(=O)NC6=O)(C4=O)C25O3)O1
• InChI: InChI=1S/C59H68N2O16/c1-29(2)12-11-23-57(10)24-22-36-46(75-57)35(18-13-30(3)4)48-42(47(36)73-53(69)32-14-16-34(17-15-32)71-54-45(65)44(64)49-39(72-54)28-70-56(8,9)74-49)43(63)37-26-33-27-40-55(6,7)77-58(50(33)66,59(37,40)76-48)25-21-31(5)51(67)60-38-19-20-41(62)61-52(38)68/h12-17,21-22,24,26,33,38-40,44-45,49,54,64-65H,11,18-20,23,25,27-28H2,1-10H3,(H,60,67)(H,61,62,68)/t33?,38?,39-,40?,44-,45-,49-,54-,57?,58?,59?/m1/s1
• InChIKey: WPVKXHCRQRTGRY-VOACCSPOSA-N
• XLogP: 6.57
• TPSA: 240.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.19
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?

The IUPAC name of [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate (CID 123194055) is [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate.

What is the SMILES notation for [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?

The canonical SMILES for [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)c2ccc(O[C@@H]4O[C@@H]5COC(C)(C)O[C@H]5[C@H](O)[C@H]4O)cc2)C(=O)C2=CC4CC5C(C)(C)OC(CC=C(C)C(=O)NC6CCC(=O)NC6=O)(C4=O)C25O3)O1.

What is the InChIKey of [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?

The InChIKey is WPVKXHCRQRTGRY-VOACCSPOSA-N. The full InChI is InChI=1S/C59H68N2O16/c1-29(2)12-11-23-57(10)24-22-36-46(75-57)35(18-13-30(3)4)48-42(47(36)73-53(69)32-14-16-34(17-15-32)71-54-45(65)44(64)49-39(72-54)28-70-56(8,9)74-49)43(63)37-26-33-27-40-55(6,7)77-58(50(33)66,59(37,40)76-48)25-21-31(5)51(67)60-38-19-20-41(62)61-52(38)68/h12-17,21-22,24,26,33,38-40,44-45,49,54,64-65H,11,18-20,23,25,27-28H2,1-10H3,(H,60,67)(H,61,62,68)/t33?,38?,39-,40?,44-,45-,49-,54-,57?,58?,59?/m1/s1.

What are the key properties of [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?

[19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate has a molecular weight of 1061.19 g/mol, XLogP of 6.57, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate is sourced from PubChem (CID 123194055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).