1-[1-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione

C63H78N4O12 — CID 163099924

About 1-[1-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione

1-[1-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 163099924) has the molecular formula C63H78N4O12 and a molecular weight of 1083.33 g/mol. Its IUPAC name is 1-[1-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-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-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione
• PubChem CID: 163099924
• Molecular Formula: C63H78N4O12
• Molecular Weight: 1083.33 g/mol
• Exact Mass: 1082.56
• IUPAC Name: 1-[1-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione
• SMILES: CCNCOc1cc(OCCNC)c2c3c1C(O)Nc1cc4c(c(c1-3)CC2)C(O)C(c1cc(OC)c(O)c(OCC(CO)C23CC(C5(N6C(=O)C=CC6=O)CCCCC5)CC5C(CCCO)CC(CC52)c2ccccc23)c1)CO4
• InChI: InChI=1S/C63H78N4O12/c1-4-65-34-79-50-29-48(76-22-20-64-2)41-14-15-42-55-47(66-61(74)58(50)57(41)55)28-49-56(42)59(72)44(33-78-49)37-25-51(75-3)60(73)52(26-37)77-32-39(31-69)63-30-38(62(18-8-5-9-19-62)67-53(70)16-17-54(67)71)27-43-35(11-10-21-68)23-36(24-46(43)63)40-12-6-7-13-45(40)63/h6-7,12-13,16-17,25-26,28-29,35-36,38-39,43-44,46,59,61,64-66,68-69,72-74H,4-5,8-11,14-15,18-24,27,30-34H2,1-3H3
• InChIKey: GHUSJMURNYESCH-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 220.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1083.33
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-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-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione (CID 163099924) is 1-[1-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-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-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-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-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione is CCNCOc1cc(OCCNC)c2c3c1C(O)Nc1cc4c(c(c1-3)CC2)C(O)C(c1cc(OC)c(O)c(OCC(CO)C23CC(C5(N6C(=O)C=CC6=O)CCCCC5)CC5C(CCCO)CC(CC52)c2ccccc23)c1)CO4.

What is the InChIKey of 1-[1-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

The InChIKey is GHUSJMURNYESCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H78N4O12/c1-4-65-34-79-50-29-48(76-22-20-64-2)41-14-15-42-55-47(66-61(74)58(50)57(41)55)28-49-56(42)59(72)44(33-78-49)37-25-51(75-3)60(73)52(26-37)77-32-39(31-69)63-30-38(62(18-8-5-9-19-62)67-53(70)16-17-54(67)71)27-43-35(11-10-21-68)23-36(24-46(43)63)40-12-6-7-13-45(40)63/h6-7,12-13,16-17,25-26,28-29,35-36,38-39,43-44,46,59,61,64-66,68-69,72-74H,4-5,8-11,14-15,18-24,27,30-34H2,1-3H3.

What are the key properties of 1-[1-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

1-[1-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 1083.33 g/mol, XLogP of 7.81, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-[2-(methylamino)ethoxy]-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-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 163099924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).