1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione

C61H73N3O12 — CID 162836828

About 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione

1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 162836828) has the molecular formula C61H73N3O12 and a molecular weight of 1040.26 g/mol. Its IUPAC name is 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione
• PubChem CID: 162836828
• Molecular Formula: C61H73N3O12
• Molecular Weight: 1040.26 g/mol
• Exact Mass: 1039.52
• IUPAC Name: 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-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[C@H]5[C@H](CCCO)C[C@H](C[C@H]52)c2ccccc23)c1)CO4
• InChI: InChI=1S/C61H73N3O12/c1-4-62-32-76-48-27-46(72-2)39-14-15-40-53-45(63-59(71)56(48)55(39)53)26-47-54(40)57(69)42(31-75-47)35-23-49(73-3)58(70)50(24-35)74-30-37(29-66)61-28-36(60(18-8-5-9-19-60)64-51(67)16-17-52(64)68)25-41-33(11-10-20-65)21-34(22-44(41)61)38-12-6-7-13-43(38)61/h6-7,12-13,16-17,23-24,26-27,33-34,36-37,41-42,44,57,59,62-63,65-66,69-71H,4-5,8-11,14-15,18-22,25,28-32H2,1-3H3/t33-,34-,36-,37+,41+,42+,44-,57+,59-,61+/m1/s1
• InChIKey: NEWKODZJPWBMFV-BTSQCPFNSA-N
• XLogP: 8.22
• TPSA: 208.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1040.26
LogP ≤ 5	8.22
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,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione (CID 162836828) is 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-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[C@H]5[C@H](CCCO)C[C@H](C[C@H]52)c2ccccc23)c1)CO4.

What is the InChIKey of 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

The InChIKey is NEWKODZJPWBMFV-BTSQCPFNSA-N. The full InChI is InChI=1S/C61H73N3O12/c1-4-62-32-76-48-27-46(72-2)39-14-15-40-53-45(63-59(71)56(48)55(39)53)26-47-54(40)57(69)42(31-75-47)35-23-49(73-3)58(70)50(24-35)74-30-37(29-66)61-28-36(60(18-8-5-9-19-60)64-51(67)16-17-52(64)68)25-41-33(11-10-20-65)21-34(22-44(41)61)38-12-6-7-13-43(38)61/h6-7,12-13,16-17,23-24,26-27,33-34,36-37,41-42,44,57,59,62-63,65-66,69-71H,4-5,8-11,14-15,18-22,25,28-32H2,1-3H3/t33-,34-,36-,37+,41+,42+,44-,57+,59-,61+/m1/s1.

What are the key properties of 1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione?

1-[1-[(1S,8R,10R,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 1040.26 g/mol, XLogP of 8.22, 17 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,11S,13R,15R)-1-[(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]-10-(3-hydroxypropyl)-13-tetracyclo[6.6.2.02,7.011,15]hexadeca-2,4,6-trienyl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 162836828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).