1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione

C63H75N3O12 — CID 162837208

About 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione

1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 162837208) has the molecular formula C63H75N3O12 and a molecular weight of 1066.30 g/mol. Its IUPAC name is 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione
• PubChem CID: 162837208
• Molecular Formula: C63H75N3O12
• Molecular Weight: 1066.30 g/mol
• Exact Mass: 1065.54
• IUPAC Name: 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]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@@]23C[C@@H](C5(N6C(=O)C=CC6=O)CCCCC5)[C@@H]5CC[C@@H](CCO)[C@@H]6C[C@@H](C[C@H]2[C@H]56)c2ccccc23)c1)CO4
• InChI: InChI=1S/C63H75N3O12/c1-4-64-32-78-49-27-47(74-2)39-14-15-40-55-46(65-61(73)58(49)57(39)55)26-48-56(40)59(71)42(31-77-48)35-24-50(75-3)60(72)51(25-35)76-30-36(29-68)63-28-45(62(19-8-5-9-20-62)66-52(69)16-17-53(66)70)38-13-12-33(18-21-67)41-22-34(23-44(63)54(38)41)37-10-6-7-11-43(37)63/h6-7,10-11,16-17,24-27,33-34,36,38,41-42,44-45,54,59,61,64-65,67-68,71-73H,4-5,8-9,12-15,18-23,28-32H2,1-3H3/t33-,34-,36-,38-,41-,42-,44-,45+,54+,59-,61+,63+/m0/s1
• InChIKey: KJNWLHDJEYEUJO-ZCIODYNISA-N
• XLogP: 8.47
• TPSA: 208.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1066.30
LogP ≤ 5	8.47
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-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione (CID 162837208) is 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]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@@]23C[C@@H](C5(N6C(=O)C=CC6=O)CCCCC5)[C@@H]5CC[C@@H](CCO)[C@@H]6C[C@@H](C[C@H]2[C@H]56)c2ccccc23)c1)CO4.

What is the InChIKey of 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

The InChIKey is KJNWLHDJEYEUJO-ZCIODYNISA-N. The full InChI is InChI=1S/C63H75N3O12/c1-4-64-32-78-49-27-47(74-2)39-14-15-40-55-46(65-61(73)58(49)57(39)55)26-48-56(40)59(71)42(31-77-48)35-24-50(75-3)60(72)51(25-35)76-30-36(29-68)63-28-45(62(19-8-5-9-20-62)66-52(69)16-17-53(66)70)38-13-12-33(18-21-67)41-22-34(23-44(63)54(38)41)37-10-6-7-11-43(37)63/h6-7,10-11,16-17,24-27,33-34,36,38,41-42,44-45,54,59,61,64-65,67-68,71-73H,4-5,8-9,12-15,18-23,28-32H2,1-3H3/t33-,34-,36-,38-,41-,42-,44-,45+,54+,59-,61+,63+/m0/s1.

What are the key properties of 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 1066.30 g/mol, XLogP of 8.47, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,8R,10R,11R,14S,15S,16S,17S)-8-[(2S)-1-[5-[(3S,4R,11R)-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]-14-(2-hydroxyethyl)-10-pentacyclo[13.3.1.02,7.08,17.011,16]nonadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 162837208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).