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

C58H65N3O11 — CID 163094768

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

1-[1-[10b-[1-[5-[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]-2,3,3a,4,5,10a-hexahydro-1H-pyren-1-yl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 163094768) has the molecular formula C58H65N3O11 and a molecular weight of 980.17 g/mol. Its IUPAC name is 1-[1-[10b-[1-[5-[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]-2,3,3a,4,5,10a-hexahydro-1H-pyren-1-yl]cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[1-[10b-[1-[5-[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]-2,3,3a,4,5,10a-hexahydro-1H-pyren-1-yl]cyclohexyl]pyrrole-2,5-dione
• PubChem CID: 163094768
• Molecular Formula: C58H65N3O11
• Molecular Weight: 980.17 g/mol
• Exact Mass: 979.46
• IUPAC Name: 1-[1-[10b-[1-[5-[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]-2,3,3a,4,5,10a-hexahydro-1H-pyren-1-yl]cyclohexyl]pyrrole-2,5-dione
• SMILES: CCNCOc1cc(OC)c2c3c1C(O)Nc1cc4c(c(c1-3)CC2)C(O)C(c1cc(OC)c(O)c(OCC(CO)C23c5c6cccc5CCC2CCC(C2(N5C(=O)C=CC5=O)CCCCC2)C3C=C6)c1)CO4
• InChI: InChI=1S/C58H65N3O11/c1-4-59-30-72-44-26-42(68-2)36-15-16-37-49-41(60-56(67)52(44)51(36)49)25-43-50(37)54(65)38(29-71-43)33-23-45(69-3)55(66)46(24-33)70-28-35(27-62)58-34-13-11-31-9-8-10-32(53(31)58)12-17-40(58)39(18-14-34)57(21-6-5-7-22-57)61-47(63)19-20-48(61)64/h8-10,12,17,19-20,23-26,34-35,38-40,54,56,59-60,62,65-67H,4-7,11,13-16,18,21-22,27-30H2,1-3H3
• InChIKey: MJMLXKOSOOKTRQ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	980.17
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[10b-[1-[5-[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]-2,3,3a,4,5,10a-hexahydro-1H-pyren-1-yl]cyclohexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[1-[10b-[1-[5-[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]-2,3,3a,4,5,10a-hexahydro-1H-pyren-1-yl]cyclohexyl]pyrrole-2,5-dione (CID 163094768) is 1-[1-[10b-[1-[5-[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]-2,3,3a,4,5,10a-hexahydro-1H-pyren-1-yl]cyclohexyl]pyrrole-2,5-dione.

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

The canonical SMILES for 1-[1-[10b-[1-[5-[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]-2,3,3a,4,5,10a-hexahydro-1H-pyren-1-yl]cyclohexyl]pyrrole-2,5-dione is CCNCOc1cc(OC)c2c3c1C(O)Nc1cc4c(c(c1-3)CC2)C(O)C(c1cc(OC)c(O)c(OCC(CO)C23c5c6cccc5CCC2CCC(C2(N5C(=O)C=CC5=O)CCCCC2)C3C=C6)c1)CO4.

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

The InChIKey is MJMLXKOSOOKTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65N3O11/c1-4-59-30-72-44-26-42(68-2)36-15-16-37-49-41(60-56(67)52(44)51(36)49)25-43-50(37)54(65)38(29-71-43)33-23-45(69-3)55(66)46(24-33)70-28-35(27-62)58-34-13-11-31-9-8-10-32(53(31)58)12-17-40(58)39(18-14-34)57(21-6-5-7-22-57)61-47(63)19-20-48(61)64/h8-10,12,17,19-20,23-26,34-35,38-40,54,56,59-60,62,65-67H,4-7,11,13-16,18,21-22,27-30H2,1-3H3.

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

1-[1-[10b-[1-[5-[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]-2,3,3a,4,5,10a-hexahydro-1H-pyren-1-yl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 980.17 g/mol, XLogP of 7.92, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[10b-[1-[5-[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]-2,3,3a,4,5,10a-hexahydro-1H-pyren-1-yl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 163094768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).