(4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

C42H42N4O4 — CID 44559871

IUPAC(4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESO=C1C[C@@H]2OCC=C3CN4[C@@H](C5=C[C@@H]6[C@@H]7N(C5=O)c5ccccc5[C@@]75CCN7C/C(=C/CO)[C@@H]6C[C@H]75)C[C@]56c7ccccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46
InChIInChI=1S/C42H42N4O4/c47-13-9-22-20-43-12-11-41-28-5-1-4-8-31(28)46-38(41)26(24(22)16-34(41)43)15-27(40(46)49)32-19-42-29-6-2-3-7-30(29)45-36(48)18-33-37(39(42)45)25-17-35(42)44(32)21-23(25)10-14-50-33/h1-10,15,24-26,32-35,37-39,47H,11-14,16-21H2/b22-9-/t24-,25-,26-,32+,33-,34-,35-,37+,38-,39-,41+,42+/m0/s1
InChIKeyMMKIAHOGFMPKCT-YDBFCOOGSA-N
MW666.82 g/mol
LogP3.70
Rot. Bonds2

About (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

(4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (PubChem CID 44559871) has the molecular formula C42H42N4O4 and a molecular weight of 666.82 g/mol. Its IUPAC name is (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.

Molecular Properties

Compound Name(4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
PubChem CID44559871
Molecular FormulaC42H42N4O4
Molecular Weight666.82 g/mol
Exact Mass666.32
IUPAC Name(4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESO=C1C[C@@H]2OCC=C3CN4[C@@H](C5=C[C@@H]6[C@@H]7N(C5=O)c5ccccc5[C@@]75CCN7C/C(=C/CO)[C@@H]6C[C@H]75)C[C@]56c7ccccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46
InChIInChI=1S/C42H42N4O4/c47-13-9-22-20-43-12-11-41-28-5-1-4-8-31(28)46-38(41)26(24(22)16-34(41)43)15-27(40(46)49)32-19-42-29-6-2-3-7-30(29)45-36(48)18-33-37(39(42)45)25-17-35(42)44(32)21-23(25)10-14-50-33/h1-10,15,24-26,32-35,37-39,47H,11-14,16-21H2/b22-9-/t24-,25-,26-,32+,33-,34-,35-,37+,38-,39-,41+,42+/m0/s1
InChIKeyMMKIAHOGFMPKCT-YDBFCOOGSA-N
XLogP3.70
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The IUPAC name of (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (CID 44559871) is (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.
What is the SMILES notation for (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The canonical SMILES for (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is O=C1C[C@@H]2OCC=C3CN4[C@@H](C5=C[C@@H]6[C@@H]7N(C5=O)c5ccccc5[C@@]75CCN7C/C(=C/CO)[C@@H]6C[C@H]75)C[C@]56c7ccccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46.
What is the InChIKey of (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The InChIKey is MMKIAHOGFMPKCT-YDBFCOOGSA-N. The full InChI is InChI=1S/C42H42N4O4/c47-13-9-22-20-43-12-11-41-28-5-1-4-8-31(28)46-38(41)26(24(22)16-34(41)43)15-27(40(46)49)32-19-42-29-6-2-3-7-30(29)45-36(48)18-33-37(39(42)45)25-17-35(42)44(32)21-23(25)10-14-50-33/h1-10,15,24-26,32-35,37-39,47H,11-14,16-21H2/b22-9-/t24-,25-,26-,32+,33-,34-,35-,37+,38-,39-,41+,42+/m0/s1.
What are the key properties of (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
(4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one has a molecular weight of 666.82 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is sourced from PubChem (CID 44559871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).