(1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one

C59H58N6O — CID 90676168

IUPAC(1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
SMILESC/C=C1/CN2[C@@H](C3=C[C@@H]4[C@@H]5N(C3=O)c3ccccc3[C@@]53CCN5C/C(=C/C)[C@@H]4C[C@H]53)C[C@@]34c5ccccc5N5C6=C7[C@H]8C[C@@H]9N(CC[C@@]9%10c9ccccc9N(C6=C([C@H]1C[C@H]23)[C@H]54)[C@@H]7%10)C/C8=C/C
InChIInChI=1S/C59H58N6O/c1-4-31-28-60-21-19-57-40-14-8-12-18-44(40)65-53(57)37(34(31)24-46(57)60)23-38(56(65)66)45-27-59-41-15-9-11-17-43(41)64-51-49-35-25-47-58(20-22-61(47)29-32(35)5-2)39-13-7-10-16-42(39)63(54(49)58)52(51)50(55(59)64)36-26-48(59)62(45)30-33(36)6-3/h4-18,23,34-37,45-48,53-55H,19-22,24-30H2,1-3H3/b31-4-,32-5-,33-6-/t34-,35-,36-,37-,45+,46-,47-,48-,53-,54-,55-,57+,58+,59+/m0/s1
InChIKeyMAWDEQUQRREYMR-QOAFJEBESA-N
MW867.15 g/mol
LogP8.52
Rot. Bonds1

About (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one

(1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one (PubChem CID 90676168) has the molecular formula C59H58N6O and a molecular weight of 867.15 g/mol. Its IUPAC name is (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one.

Molecular Properties

Compound Name(1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
PubChem CID90676168
Molecular FormulaC59H58N6O
Molecular Weight867.15 g/mol
Exact Mass866.47
IUPAC Name(1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
SMILESC/C=C1/CN2[C@@H](C3=C[C@@H]4[C@@H]5N(C3=O)c3ccccc3[C@@]53CCN5C/C(=C/C)[C@@H]4C[C@H]53)C[C@@]34c5ccccc5N5C6=C7[C@H]8C[C@@H]9N(CC[C@@]9%10c9ccccc9N(C6=C([C@H]1C[C@H]23)[C@H]54)[C@@H]7%10)C/C8=C/C
InChIInChI=1S/C59H58N6O/c1-4-31-28-60-21-19-57-40-14-8-12-18-44(40)65-53(57)37(34(31)24-46(57)60)23-38(56(65)66)45-27-59-41-15-9-11-17-43(41)64-51-49-35-25-47-58(20-22-61(47)29-32(35)5-2)39-13-7-10-16-42(39)63(54(49)58)52(51)50(55(59)64)36-26-48(59)62(45)30-33(36)6-3/h4-18,23,34-37,45-48,53-55H,19-22,24-30H2,1-3H3/b31-4-,32-5-,33-6-/t34-,35-,36-,37-,45+,46-,47-,48-,53-,54-,55-,57+,58+,59+/m0/s1
InChIKeyMAWDEQUQRREYMR-QOAFJEBESA-N
XLogP8.52
TPSA36.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.15
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one?
The IUPAC name of (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one (CID 90676168) is (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one.
What is the SMILES notation for (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one?
The canonical SMILES for (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one is C/C=C1/CN2[C@@H](C3=C[C@@H]4[C@@H]5N(C3=O)c3ccccc3[C@@]53CCN5C/C(=C/C)[C@@H]4C[C@H]53)C[C@@]34c5ccccc5N5C6=C7[C@H]8C[C@@H]9N(CC[C@@]9%10c9ccccc9N(C6=C([C@H]1C[C@H]23)[C@H]54)[C@@H]7%10)C/C8=C/C.
What is the InChIKey of (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one?
The InChIKey is MAWDEQUQRREYMR-QOAFJEBESA-N. The full InChI is InChI=1S/C59H58N6O/c1-4-31-28-60-21-19-57-40-14-8-12-18-44(40)65-53(57)37(34(31)24-46(57)60)23-38(56(65)66)45-27-59-41-15-9-11-17-43(41)64-51-49-35-25-47-58(20-22-61(47)29-32(35)5-2)39-13-7-10-16-42(39)63(54(49)58)52(51)50(55(59)64)36-26-48(59)62(45)30-33(36)6-3/h4-18,23,34-37,45-48,53-55H,19-22,24-30H2,1-3H3/b31-4-,32-5-,33-6-/t34-,35-,36-,37-,45+,46-,47-,48-,53-,54-,55-,57+,58+,59+/m0/s1.
What are the key properties of (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one?
(1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one has a molecular weight of 867.15 g/mol, XLogP of 8.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,13R,14E,19S,21S)-10-[(1R,11S,13S,15R,17R,27S,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one is sourced from PubChem (CID 90676168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).