1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione

C58H69N3O11 — CID 163096609

IUPAC1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione
SMILESCCNCOc1cc(OC)c2c3c1C(O)Nc1cc4c(c(c1-3)CC2)C(O)C(c1cc(OC)c(O)c(OCC(CO)C2(c3ccccc3)CCC3(CCCC3)C(C3(N5C(=O)C=CC5=O)CCCCC3)C2)c1)CO4
InChIInChI=1S/C58H69N3O11/c1-4-59-33-72-43-28-41(68-2)37-15-16-38-49-40(60-55(67)52(43)51(37)49)27-42-50(38)53(65)39(32-71-42)34-25-44(69-3)54(66)45(26-34)70-31-36(30-62)57(35-13-7-5-8-14-35)24-23-56(19-11-12-20-56)46(29-57)58(21-9-6-10-22-58)61-47(63)17-18-48(61)64/h5,7-8,13-14,17-18,25-28,36,39,46,53,55,59-60,62,65-67H,4,6,9-12,15-16,19-24,29-33H2,1-3H3
InChIKeyALPDHACUCKODPQ-UHFFFAOYSA-N
MW984.20 g/mol
LogP8.66
Rot. Bonds15

About 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione

1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 163096609) has the molecular formula C58H69N3O11 and a molecular weight of 984.20 g/mol. Its IUPAC name is 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione
PubChem CID163096609
Molecular FormulaC58H69N3O11
Molecular Weight984.20 g/mol
Exact Mass983.49
IUPAC Name1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione
SMILESCCNCOc1cc(OC)c2c3c1C(O)Nc1cc4c(c(c1-3)CC2)C(O)C(c1cc(OC)c(O)c(OCC(CO)C2(c3ccccc3)CCC3(CCCC3)C(C3(N5C(=O)C=CC5=O)CCCCC3)C2)c1)CO4
InChIInChI=1S/C58H69N3O11/c1-4-59-33-72-43-28-41(68-2)37-15-16-38-49-40(60-55(67)52(43)51(37)49)27-42-50(38)53(65)39(32-71-42)34-25-44(69-3)54(66)45(26-34)70-31-36(30-62)57(35-13-7-5-8-14-35)24-23-56(19-11-12-20-56)46(29-57)58(21-9-6-10-22-58)61-47(63)17-18-48(61)64/h5,7-8,13-14,17-18,25-28,36,39,46,53,55,59-60,62,65-67H,4,6,9-12,15-16,19-24,29-33H2,1-3H3
InChIKeyALPDHACUCKODPQ-UHFFFAOYSA-N
XLogP8.66
TPSA188.51 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500984.20
LogP ≤ 58.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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'}

Analyze 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione (CID 163096609) is 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-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)C2(c3ccccc3)CCC3(CCCC3)C(C3(N5C(=O)C=CC5=O)CCCCC3)C2)c1)CO4.
What is the InChIKey of 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione?
The InChIKey is ALPDHACUCKODPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69N3O11/c1-4-59-33-72-43-28-41(68-2)37-15-16-38-49-40(60-55(67)52(43)51(37)49)27-42-50(38)53(65)39(32-71-42)34-25-44(69-3)54(66)45(26-34)70-31-36(30-62)57(35-13-7-5-8-14-35)24-23-56(19-11-12-20-56)46(29-57)58(21-9-6-10-22-58)61-47(63)17-18-48(61)64/h5,7-8,13-14,17-18,25-28,36,39,46,53,55,59-60,62,65-67H,4,6,9-12,15-16,19-24,29-33H2,1-3H3.
What are the key properties of 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione?
1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 984.20 g/mol, XLogP of 8.66, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-[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]-8-phenylspiro[4.5]decan-10-yl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 163096609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).