(1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol

C38H38N4O — CID 163192960

IUPAC(1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
SMILESC/C=C1/Cn2ccc3c4ccccc4nc-3c2C[C@@H]1C1=CN2c3ccccc3[C@]34CCN5C/C(=C/C)[C@H](C[C@H]53)[C@@H]([C@@H]1O)[C@H]24
InChIInChI=1S/C38H38N4O/c1-3-22-19-40-15-13-25-24-9-5-7-11-30(24)39-35(25)32(40)17-26(22)28-21-42-31-12-8-6-10-29(31)38-14-16-41-20-23(4-2)27(18-33(38)41)34(36(28)43)37(38)42/h3-13,15,21,26-27,33-34,36-37,43H,14,16-20H2,1-2H3/b22-3-,23-4-/t26-,27-,33-,34-,36+,37-,38+/m0/s1
InChIKeyINVOSXVUPRCXKV-JGGOXZBPSA-N
MW566.75 g/mol
LogP6.32
Rot. Bonds1

About (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol

(1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol (PubChem CID 163192960) has the molecular formula C38H38N4O and a molecular weight of 566.75 g/mol. Its IUPAC name is (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol.

Molecular Properties

Compound Name(1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
PubChem CID163192960
Molecular FormulaC38H38N4O
Molecular Weight566.75 g/mol
Exact Mass566.30
IUPAC Name(1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
SMILESC/C=C1/Cn2ccc3c4ccccc4nc-3c2C[C@@H]1C1=CN2c3ccccc3[C@]34CCN5C/C(=C/C)[C@H](C[C@H]53)[C@@H]([C@@H]1O)[C@H]24
InChIInChI=1S/C38H38N4O/c1-3-22-19-40-15-13-25-24-9-5-7-11-30(24)39-35(25)32(40)17-26(22)28-21-42-31-12-8-6-10-29(31)38-14-16-41-20-23(4-2)27(18-33(38)41)34(36(28)43)37(38)42/h3-13,15,21,26-27,33-34,36-37,43H,14,16-20H2,1-2H3/b22-3-,23-4-/t26-,27-,33-,34-,36+,37-,38+/m0/s1
InChIKeyINVOSXVUPRCXKV-JGGOXZBPSA-N
XLogP6.32
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?
The IUPAC name of (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol (CID 163192960) is (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol.
What is the SMILES notation for (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?
The canonical SMILES for (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol is C/C=C1/Cn2ccc3c4ccccc4nc-3c2C[C@@H]1C1=CN2c3ccccc3[C@]34CCN5C/C(=C/C)[C@H](C[C@H]53)[C@@H]([C@@H]1O)[C@H]24.
What is the InChIKey of (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?
The InChIKey is INVOSXVUPRCXKV-JGGOXZBPSA-N. The full InChI is InChI=1S/C38H38N4O/c1-3-22-19-40-15-13-25-24-9-5-7-11-30(24)39-35(25)32(40)17-26(22)28-21-42-31-12-8-6-10-29(31)38-14-16-41-20-23(4-2)27(18-33(38)41)34(36(28)43)37(38)42/h3-13,15,21,26-27,33-34,36-37,43H,14,16-20H2,1-2H3/b22-3-,23-4-/t26-,27-,33-,34-,36+,37-,38+/m0/s1.
What are the key properties of (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?
(1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol has a molecular weight of 566.75 g/mol, XLogP of 6.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-10-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol is sourced from PubChem (CID 163192960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).