1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione

C60H67N3O11 — CID 162886402

About 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione

1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 162886402) has the molecular formula C60H67N3O11 and a molecular weight of 1006.21 g/mol. Its IUPAC name is 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione
• PubChem CID: 162886402
• Molecular Formula: C60H67N3O11
• Molecular Weight: 1006.21 g/mol
• Exact Mass: 1005.48
• IUPAC Name: 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]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@@]23c5c6cccc5[C@H]5CC[C@@H](C[C@H](C7(N8C(=O)C=CC8=O)CCCCC7)[C@H]2C=C6)[C@@H]3C5)c1)CO4
• InChI: InChI=1S/C60H67N3O11/c1-4-61-30-74-46-26-44(70-2)37-14-15-38-51-43(62-58(69)54(46)53(37)51)25-45-52(38)56(67)39(29-73-45)34-23-47(71-3)57(68)48(24-34)72-28-35(27-64)60-40-16-13-31-9-8-10-36(55(31)60)32-11-12-33(41(60)21-32)22-42(40)59(19-6-5-7-20-59)63-49(65)17-18-50(63)66/h8-10,13,16-18,23-26,32-33,35,39-42,56,58,61-62,64,67-69H,4-7,11-12,14-15,19-22,27-30H2,1-3H3/t32-,33-,35-,39-,40+,41-,42-,56-,58-,60+/m0/s1
• InChIKey: AAUYXXWXEBARJJ-ABEIYEBHSA-N
• XLogP: 8.48
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1006.21
LogP ≤ 5	8.48
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-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione (CID 162886402) is 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]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@@]23c5c6cccc5[C@H]5CC[C@@H](C[C@H](C7(N8C(=O)C=CC8=O)CCCCC7)[C@H]2C=C6)[C@@H]3C5)c1)CO4.

What is the InChIKey of 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione?

The InChIKey is AAUYXXWXEBARJJ-ABEIYEBHSA-N. The full InChI is InChI=1S/C60H67N3O11/c1-4-61-30-74-46-26-44(70-2)37-14-15-38-51-43(62-58(69)54(46)53(37)51)25-45-52(38)56(67)39(29-73-45)34-23-47(71-3)57(68)48(24-34)72-28-35(27-64)60-40-16-13-31-9-8-10-36(55(31)60)32-11-12-33(41(60)21-32)22-42(40)59(19-6-5-7-20-59)63-49(65)17-18-50(63)66/h8-10,13,16-18,23-26,32-33,35,39-42,56,58,61-62,64,67-69H,4-7,11-12,14-15,19-22,27-30H2,1-3H3/t32-,33-,35-,39-,40+,41-,42-,56-,58-,60+/m0/s1.

What are the key properties of 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione?

1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 1006.21 g/mol, XLogP of 8.48, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,10R,11S,13S,16S,18S)-1-[(2S)-1-[5-[(3S,4R,11S)-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]-11-pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-2(7),3,5,8-tetraenyl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 162886402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).