(1R,12S,13R,14E,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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

C59H60N6O — CID 11072950

IUPAC(1R,12S,13R,14E,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C/C7=C/C
InChIInChI=1S/C59H60N6O/c1-4-33-28-61-22-20-58-45-15-9-12-18-48(45)65-55(58)39(36(33)24-51(58)61)23-40(56(65)66)49-27-59-44-14-8-11-17-47(44)64-31-41-37-25-50-57(19-21-60(50)29-34(37)5-2)43-13-7-10-16-46(43)63(53(41)57)32-42(54(59)64)38-26-52(59)62(49)30-35(38)6-3/h4-18,23,31-32,36-39,49-55H,19-22,24-30H2,1-3H3/b33-4-,34-5-,35-6-,41-31-,42-32-/t36-,37-,38-,39-,49+,50-,51-,52-,53-,54-,55-,57+,58+,59+/m0/s1
InChIKeyDXTTUINJHHYHFN-QCOWUWOVSA-N
MW869.17 g/mol
LogP8.76
Rot. Bonds1

About (1R,12S,13R,14E,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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 11072950) has the molecular formula C59H60N6O and a molecular weight of 869.17 g/mol. Its IUPAC name is (1R,12S,13R,14E,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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 CID11072950
Molecular FormulaC59H60N6O
Molecular Weight869.17 g/mol
Exact Mass868.48
IUPAC Name(1R,12S,13R,14E,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C/C7=C/C
InChIInChI=1S/C59H60N6O/c1-4-33-28-61-22-20-58-45-15-9-12-18-48(45)65-55(58)39(36(33)24-51(58)61)23-40(56(65)66)49-27-59-44-14-8-11-17-47(44)64-31-41-37-25-50-57(19-21-60(50)29-34(37)5-2)43-13-7-10-16-46(43)63(53(41)57)32-42(54(59)64)38-26-52(59)62(49)30-35(38)6-3/h4-18,23,31-32,36-39,49-55H,19-22,24-30H2,1-3H3/b33-4-,34-5-,35-6-,41-31-,42-32-/t36-,37-,38-,39-,49+,50-,51-,52-,53-,54-,55-,57+,58+,59+/m0/s1
InChIKeyDXTTUINJHHYHFN-QCOWUWOVSA-N
XLogP8.76
TPSA36.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.17
LogP ≤ 58.76
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,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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 11072950) is (1R,12S,13R,14E,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C/C7=C/C.
What is the InChIKey of (1R,12S,13R,14E,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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 DXTTUINJHHYHFN-QCOWUWOVSA-N. The full InChI is InChI=1S/C59H60N6O/c1-4-33-28-61-22-20-58-45-15-9-12-18-48(45)65-55(58)39(36(33)24-51(58)61)23-40(56(65)66)49-27-59-44-14-8-11-17-47(44)64-31-41-37-25-50-57(19-21-60(50)29-34(37)5-2)43-13-7-10-16-46(43)63(53(41)57)32-42(54(59)64)38-26-52(59)62(49)30-35(38)6-3/h4-18,23,31-32,36-39,49-55H,19-22,24-30H2,1-3H3/b33-4-,34-5-,35-6-,41-31-,42-32-/t36-,37-,38-,39-,49+,50-,51-,52-,53-,54-,55-,57+,58+,59+/m0/s1.
What are the key properties of (1R,12S,13R,14E,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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 869.17 g/mol, XLogP of 8.76, 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,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]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 11072950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).