1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione

C58H70N4O11 — CID 162832358

About 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione

1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 162832358) has the molecular formula C58H70N4O11 and a molecular weight of 999.21 g/mol. Its IUPAC name is 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione
• PubChem CID: 162832358
• Molecular Formula: C58H70N4O11
• Molecular Weight: 999.21 g/mol
• Exact Mass: 998.50
• IUPAC Name: 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]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)CCC2CCc2ccccc23)c1)CO4
• InChI: InChI=1S/C58H70N4O11/c1-4-60-32-73-45-27-43(70-23-22-59-2)38-16-17-39-50-42(61-56(68)53(45)52(38)50)26-44-51(39)54(66)40(31-72-44)34-24-46(69-3)55(67)47(25-34)71-30-37(29-63)58-28-36(15-14-35(58)13-12-33-10-6-7-11-41(33)58)57(20-8-5-9-21-57)62-48(64)18-19-49(62)65/h6-7,10-11,18-19,24-27,35-37,40,54,56,59-61,63,66-68H,4-5,8-9,12-17,20-23,28-32H2,1-3H3
• InChIKey: VMUOBJQEMBNTIZ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 200.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.21
LogP ≤ 5	7.25
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-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione (CID 162832358) is 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]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)CCC2CCc2ccccc23)c1)CO4.

What is the InChIKey of 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione?

The InChIKey is VMUOBJQEMBNTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N4O11/c1-4-60-32-73-45-27-43(70-23-22-59-2)38-16-17-39-50-42(61-56(68)53(45)52(38)50)26-44-51(39)54(66)40(31-72-44)34-24-46(69-3)55(67)47(25-34)71-30-37(29-63)58-28-36(15-14-35(58)13-12-33-10-6-7-11-41(33)58)57(20-8-5-9-21-57)62-48(64)18-19-49(62)65/h6-7,10-11,18-19,24-27,35-37,40,54,56,59-61,63,66-68H,4-5,8-9,12-17,20-23,28-32H2,1-3H3.

What are the key properties of 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione?

1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 999.21 g/mol, XLogP of 7.25, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4a-[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]-2,3,4,9,10,10a-hexahydro-1H-phenanthren-3-yl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 162832358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).