(10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium

C24H27NO5 — CID 11407208

IUPAC(10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium
SMILESCOc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)C[C@@H]1CCC[N@+]1([O-])C3
InChIInChI=1S/C24H27NO5/c1-27-20-8-7-15-16-10-14-6-5-9-25(14,26)13-19(16)17-11-21(28-2)22(29-3)12-18(17)23(15)24(20)30-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-,25-/m0/s1
InChIKeyDMXRQESJIQTZCZ-SXBQZSJRSA-N
MW409.48 g/mol
LogP4.56
Rot. Bonds4

About (10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium

(10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium (PubChem CID 11407208) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium.

Molecular Properties

Compound Name(10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium
PubChem CID11407208
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium
SMILESCOc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)C[C@@H]1CCC[N@+]1([O-])C3
InChIInChI=1S/C24H27NO5/c1-27-20-8-7-15-16-10-14-6-5-9-25(14,26)13-19(16)17-11-21(28-2)22(29-3)12-18(17)23(15)24(20)30-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-,25-/m0/s1
InChIKeyDMXRQESJIQTZCZ-SXBQZSJRSA-N
XLogP4.56
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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(-)-Nuciferine
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Antofine
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(+)-Dicentrine
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CID 197001
Aprphine, 1,2-dimethoxy-, (+-)-
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(14aR)-11,12,13,14,14a,15-Hexahydro-2,3,6-trimethoxy-9H-phenanthro(9,10-b)quinolizine
CID 92765
Remerin
CID 235224
1,2,9,10-Tetramethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo(De,G)Quinoline
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Roemerine
CID 119204
(-)-Dicentrine
CID 317843
2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 3750957

Frequently Asked Questions

What is the IUPAC name of (10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium?
The IUPAC name of (10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium (CID 11407208) is (10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium.
What is the SMILES notation for (10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium?
The canonical SMILES for (10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium is COc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)C[C@@H]1CCC[N@+]1([O-])C3.
What is the InChIKey of (10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium?
The InChIKey is DMXRQESJIQTZCZ-SXBQZSJRSA-N. The full InChI is InChI=1S/C24H27NO5/c1-27-20-8-7-15-16-10-14-6-5-9-25(14,26)13-19(16)17-11-21(28-2)22(29-3)12-18(17)23(15)24(20)30-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-,25-/m0/s1.
What are the key properties of (10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium?
(10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium has a molecular weight of 409.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium is sourced from PubChem (CID 11407208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).