1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione

C60H71N3O12 — CID 163098278

About 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione

1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 163098278) has the molecular formula C60H71N3O12 and a molecular weight of 1026.24 g/mol. Its IUPAC name is 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione
• PubChem CID: 163098278
• Molecular Formula: C60H71N3O12
• Molecular Weight: 1026.24 g/mol
• Exact Mass: 1025.50
• IUPAC Name: 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione
• SMILES: CCNCOc1cc(OC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC[C@H](CO)[C@]23C[C@H](C5(N6C(=O)C=CC6=O)CCCCC5)C[C@H]5[C@@H](CCO)C[C@H](C[C@H]52)c2ccccc23)c1)CO4
• InChI: InChI=1S/C60H71N3O12/c1-4-61-31-75-47-26-45(71-2)38-12-13-39-52-44(62-58(70)55(47)54(38)52)25-46-53(39)56(68)41(30-74-46)34-22-48(72-3)57(69)49(23-34)73-29-36(28-65)60-27-35(59(17-8-5-9-18-59)63-50(66)14-15-51(63)67)24-40-32(16-19-64)20-33(21-43(40)60)37-10-6-7-11-42(37)60/h6-7,10-11,14-15,22-23,25-26,32-33,35-36,40-41,43,56,58,61-62,64-65,68-70H,4-5,8-9,12-13,16-21,24,27-31H2,1-3H3/t32-,33+,35+,36-,40-,41-,43+,56-,58+,60-/m0/s1
• InChIKey: IOZDHDHLLITOKY-JXSYGREDSA-N
• XLogP: 7.83
• TPSA: 208.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1026.24
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione (CID 163098278) is 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione is CCNCOc1cc(OC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC[C@H](CO)[C@]23C[C@H](C5(N6C(=O)C=CC6=O)CCCCC5)C[C@H]5[C@@H](CCO)C[C@H](C[C@H]52)c2ccccc23)c1)CO4.

What is the InChIKey of 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

The InChIKey is IOZDHDHLLITOKY-JXSYGREDSA-N. The full InChI is InChI=1S/C60H71N3O12/c1-4-61-31-75-47-26-45(71-2)38-12-13-39-52-44(62-58(70)55(47)54(38)52)25-46-53(39)56(68)41(30-74-46)34-22-48(72-3)57(69)49(23-34)73-29-36(28-65)60-27-35(59(17-8-5-9-18-59)63-50(66)14-15-51(63)67)24-40-32(16-19-64)20-33(21-43(40)60)37-10-6-7-11-42(37)60/h6-7,10-11,14-15,22-23,25-26,32-33,35-36,40-41,43,56,58,61-62,64-65,68-70H,4-5,8-9,12-13,16-21,24,27-31H2,1-3H3/t32-,33+,35+,36-,40-,41-,43+,56-,58+,60-/m0/s1.

What are the key properties of 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 1026.24 g/mol, XLogP of 7.83, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(2S)-1-[5-[(3S,4R,11R)-13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-10-(2-hydroxyethyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 163098278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).