[(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate

C59H72N2O16 — CID 163800824

About [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate

[(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate (PubChem CID 163800824) has the molecular formula C59H72N2O16 and a molecular weight of 1065.22 g/mol. Its IUPAC name is [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate
• PubChem CID: 163800824
• Molecular Formula: C59H72N2O16
• Molecular Weight: 1065.22 g/mol
• Exact Mass: 1064.49
• IUPAC Name: [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)c2ccc(O[C@@H]4O[C@H](OC(C)(C)O)C[C@H](O)[C@H]4O)cc2)C(=O)C2=C[C@@]4(C)C(=O)C(C)(C/C=C(/C)C(=O)NC5CCC(=O)NC5=O)OC(C)(C)C4C2O3)O1
• InChI: InChI=1S/C59H72N2O16/c1-30(2)14-13-25-57(10)26-24-36-45(76-57)35(20-15-31(3)4)46-42(47(36)74-52(68)33-16-18-34(19-17-33)71-53-44(65)39(62)28-41(72-53)75-56(8,9)70)43(64)37-29-58(11)49(48(37)73-46)55(6,7)77-59(12,54(58)69)27-23-32(5)50(66)60-38-21-22-40(63)61-51(38)67/h14-19,23-24,26,29,38-39,41,44,48-49,53,62,65,70H,13,20-22,25,27-28H2,1-12H3,(H,60,66)(H,61,63,67)/b32-23-/t38?,39-,41+,44+,48?,49?,53+,57?,58+,59?/m0/s1
• InChIKey: NEUJTJCOBXBQHG-ATOYNMORSA-N
• XLogP: 7.14
• TPSA: 251.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.22
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate?

The IUPAC name of [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate (CID 163800824) is [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate.

What is the SMILES notation for [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate?

The canonical SMILES for [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)c2ccc(O[C@@H]4O[C@H](OC(C)(C)O)C[C@H](O)[C@H]4O)cc2)C(=O)C2=C[C@@]4(C)C(=O)C(C)(C/C=C(/C)C(=O)NC5CCC(=O)NC5=O)OC(C)(C)C4C2O3)O1.

What is the InChIKey of [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate?

The InChIKey is NEUJTJCOBXBQHG-ATOYNMORSA-N. The full InChI is InChI=1S/C59H72N2O16/c1-30(2)14-13-25-57(10)26-24-36-45(76-57)35(20-15-31(3)4)46-42(47(36)74-52(68)33-16-18-34(19-17-33)71-53-44(65)39(62)28-41(72-53)75-56(8,9)70)43(64)37-29-58(11)49(48(37)73-46)55(6,7)77-59(12,54(58)69)27-23-32(5)50(66)60-38-21-22-40(63)61-51(38)67/h14-19,23-24,26,29,38-39,41,44,48-49,53,62,65,70H,13,20-22,25,27-28H2,1-12H3,(H,60,66)(H,61,63,67)/b32-23-/t38?,39-,41+,44+,48?,49?,53+,57?,58+,59?/m0/s1.

What are the key properties of [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate?

[(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate has a molecular weight of 1065.22 g/mol, XLogP of 7.14, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R)-7-[(Z)-4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-5,5,7,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),10,13,15(20),16-pentaen-14-yl] 4-[(2R,3R,4S,6R)-3,4-dihydroxy-6-(2-hydroxypropan-2-yloxy)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 163800824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).