1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione

C65H78N4O11 — CID 162861534

About 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione

1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 162861534) has the molecular formula C65H78N4O11 and a molecular weight of 1091.36 g/mol. Its IUPAC name is 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione
• PubChem CID: 162861534
• Molecular Formula: C65H78N4O11
• Molecular Weight: 1091.36 g/mol
• Exact Mass: 1090.57
• IUPAC Name: 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione
• SMILES: CNCCOc1cc(O[C@]23CCCC[C@H]2CC[C@@H](C)N3)c2c3c1CCc1c-3c(cc3c1[C@@H](O)[C@H](c1cc(OC)c(O)c(OC[C@H](CO)[C@]45CCC[C@H](C6(N7C(=O)C=CC7=O)CCCCC6)[C@H]4C=Cc4ccccc45)c1)CO3)N[C@@H]2O
• InChI: InChI=1S/C65H78N4O11/c1-37-16-18-40-13-7-10-27-65(40,68-37)80-51-33-49(77-29-28-66-2)42-19-20-43-56-48(67-62(75)59(51)58(42)56)32-50-57(43)60(73)44(36-79-50)39-30-52(76-3)61(74)53(31-39)78-35-41(34-70)64-26-11-15-46(47(64)21-17-38-12-5-6-14-45(38)64)63(24-8-4-9-25-63)69-54(71)22-23-55(69)72/h5-6,12,14,17,21-23,30-33,37,40-41,44,46-47,60,62,66-68,70,73-75H,4,7-11,13,15-16,18-20,24-29,34-36H2,1-3H3/t37-,40+,41+,44+,46+,47-,60+,62-,64+,65-/m1/s1
• InChIKey: KKVQYKUZKQGSLT-BNTJGEHCSA-N
• XLogP: 9.42
• TPSA: 200.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1091.36
LogP ≤ 5	9.42
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione (CID 162861534) is 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione is CNCCOc1cc(O[C@]23CCCC[C@H]2CC[C@@H](C)N3)c2c3c1CCc1c-3c(cc3c1[C@@H](O)[C@H](c1cc(OC)c(O)c(OC[C@H](CO)[C@]45CCC[C@H](C6(N7C(=O)C=CC7=O)CCCCC6)[C@H]4C=Cc4ccccc45)c1)CO3)N[C@@H]2O.

What is the InChIKey of 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione?

The InChIKey is KKVQYKUZKQGSLT-BNTJGEHCSA-N. The full InChI is InChI=1S/C65H78N4O11/c1-37-16-18-40-13-7-10-27-65(40,68-37)80-51-33-49(77-29-28-66-2)42-19-20-43-56-48(67-62(75)59(51)58(42)56)32-50-57(43)60(73)44(36-79-50)39-30-52(76-3)61(74)53(31-39)78-35-41(34-70)64-26-11-15-46(47(64)21-17-38-12-5-6-14-45(38)64)63(24-8-4-9-25-63)69-54(71)22-23-55(69)72/h5-6,12,14,17,21-23,30-33,37,40-41,44,46-47,60,62,66-68,70,73-75H,4,7-11,13,15-16,18-20,24-29,34-36H2,1-3H3/t37-,40+,41+,44+,46+,47-,60+,62-,64+,65-/m1/s1.

What are the key properties of 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione?

1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 1091.36 g/mol, XLogP of 9.42, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,4aS,10aR)-4a-[(2S)-1-[5-[(3S,4R,11R)-13-[[(2R,4aS,8aR)-2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]oxy]-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]-2,3,4,10a-tetrahydro-1H-phenanthren-1-yl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 162861534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).