(1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one

C42H42N4O2 — CID 162922483

IUPAC(1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
SMILESCC=C1CN2[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@@]34c5ccccc5N5C(=O)CC=C([C@H]1C[C@H]23)[C@H]54
InChIInChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-13,17,26-28,34-36,38-39H,14-16,18-22H2,1-2H3/b23-3+,24-4?/t26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1
InChIKeyYUHHQTGJEOQYDV-YRTFUJJSSA-N
MW634.82 g/mol
LogP5.66
Rot. Bonds1

About (1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-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,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one (PubChem CID 162922483) has the molecular formula C42H42N4O2 and a molecular weight of 634.82 g/mol. Its IUPAC name is (1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-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,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
PubChem CID162922483
Molecular FormulaC42H42N4O2
Molecular Weight634.82 g/mol
Exact Mass634.33
IUPAC Name(1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
SMILESCC=C1CN2[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@@]34c5ccccc5N5C(=O)CC=C([C@H]1C[C@H]23)[C@H]54
InChIInChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-13,17,26-28,34-36,38-39H,14-16,18-22H2,1-2H3/b23-3+,24-4?/t26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1
InChIKeyYUHHQTGJEOQYDV-YRTFUJJSSA-N
XLogP5.66
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-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,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-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,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one (CID 162922483) is (1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-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,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-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,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one is CC=C1CN2[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@@]34c5ccccc5N5C(=O)CC=C([C@H]1C[C@H]23)[C@H]54.
What is the InChIKey of (1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-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 YUHHQTGJEOQYDV-YRTFUJJSSA-N. The full InChI is InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-13,17,26-28,34-36,38-39H,14-16,18-22H2,1-2H3/b23-3+,24-4?/t26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1.
What are the key properties of (1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-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,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-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 634.82 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-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 162922483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).