(1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol

C40H42N4O3+2 — CID 10941372

IUPAC(1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
SMILESCCc1c[n+]2ccc3c([nH]c4cccc(OC)c43)c2cc1C1=CN2c3ccccc3[C@]34CC[N+]5(C)C/C(=C/CO)[C@H](C[C@@H]35)[C@@H]([C@@H]1O)[C@H]24
InChIInChI=1S/C40H41N4O3/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)47-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24(13-17-45)27(19-34(40)44)36(38(28)46)39(40)43/h5-13,15,18,20-21,27,34,36,38-39,45-46H,4,14,16-17,19,22H2,1-3H3/q+1/p+1/b24-13-/t27-,34-,36-,38+,39-,40+,44?/m0/s1
InChIKeyLTNBQBFWZNZZMF-JFJSMFJZSA-O
MW626.80 g/mol
LogP5.26
Rot. Bonds4

About (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol

(1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol (PubChem CID 10941372) has the molecular formula C40H42N4O3+2 and a molecular weight of 626.80 g/mol. Its IUPAC name is (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol.

Molecular Properties

Compound Name(1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
PubChem CID10941372
Molecular FormulaC40H42N4O3+2
Molecular Weight626.80 g/mol
Exact Mass626.32
IUPAC Name(1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
SMILESCCc1c[n+]2ccc3c([nH]c4cccc(OC)c43)c2cc1C1=CN2c3ccccc3[C@]34CC[N+]5(C)C/C(=C/CO)[C@H](C[C@@H]35)[C@@H]([C@@H]1O)[C@H]24
InChIInChI=1S/C40H41N4O3/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)47-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24(13-17-45)27(19-34(40)44)36(38(28)46)39(40)43/h5-13,15,18,20-21,27,34,36,38-39,45-46H,4,14,16-17,19,22H2,1-3H3/q+1/p+1/b24-13-/t27-,34-,36-,38+,39-,40+,44?/m0/s1
InChIKeyLTNBQBFWZNZZMF-JFJSMFJZSA-O
XLogP5.26
TPSA72.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[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 (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?
The IUPAC name of (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol (CID 10941372) is (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[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 (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?
The canonical SMILES for (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol is CCc1c[n+]2ccc3c([nH]c4cccc(OC)c43)c2cc1C1=CN2c3ccccc3[C@]34CC[N+]5(C)C/C(=C/CO)[C@H](C[C@@H]35)[C@@H]([C@@H]1O)[C@H]24.
What is the InChIKey of (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?
The InChIKey is LTNBQBFWZNZZMF-JFJSMFJZSA-O. The full InChI is InChI=1S/C40H41N4O3/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)47-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24(13-17-45)27(19-34(40)44)36(38(28)46)39(40)43/h5-13,15,18,20-21,27,34,36,38-39,45-46H,4,14,16-17,19,22H2,1-3H3/q+1/p+1/b24-13-/t27-,34-,36-,38+,39-,40+,44?/m0/s1.
What are the key properties of (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?
(1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol has a molecular weight of 626.80 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-8-methoxy-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol is sourced from PubChem (CID 10941372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).