(13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

C23H25NO3 — CID 11233824

IUPAC(13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1ccc2c3c(c4ccc(OC)c(OC)c4c2c1)C[C@H]1CCCN1C3
InChIInChI=1S/C23H25NO3/c1-25-15-6-7-16-19(12-15)22-17(8-9-21(26-2)23(22)27-3)18-11-14-5-4-10-24(14)13-20(16)18/h6-9,12,14H,4-5,10-11,13H2,1-3H3/t14-/m1/s1
InChIKeyJMYNGCABPFYJBC-CQSZACIVSA-N
MW363.46 g/mol
LogP4.54
Rot. Bonds3

About (13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

(13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (PubChem CID 11233824) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.

Molecular Properties

Compound Name(13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
PubChem CID11233824
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1ccc2c3c(c4ccc(OC)c(OC)c4c2c1)C[C@H]1CCCN1C3
InChIInChI=1S/C23H25NO3/c1-25-15-6-7-16-19(12-15)22-17(8-9-21(26-2)23(22)27-3)18-11-14-5-4-10-24(14)13-20(16)18/h6-9,12,14H,4-5,10-11,13H2,1-3H3/t14-/m1/s1
InChIKeyJMYNGCABPFYJBC-CQSZACIVSA-N
XLogP4.54
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(+)-Glaucine
CID 16754
(-)-Nuciferine
CID 10146
Antofine
CID 639288
(+)-Dicentrine
CID 101300
Nantenine
CID 197001
Aprphine, 1,2-dimethoxy-, (+-)-
CID 22156
(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
CID 10145
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 (13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The IUPAC name of (13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (CID 11233824) is (13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.
What is the SMILES notation for (13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The canonical SMILES for (13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is COc1ccc2c3c(c4ccc(OC)c(OC)c4c2c1)C[C@H]1CCCN1C3.
What is the InChIKey of (13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The InChIKey is JMYNGCABPFYJBC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25NO3/c1-25-15-6-7-16-19(12-15)22-17(8-9-21(26-2)23(22)27-3)18-11-14-5-4-10-24(14)13-20(16)18/h6-9,12,14H,4-5,10-11,13H2,1-3H3/t14-/m1/s1.
What are the key properties of (13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
(13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine has a molecular weight of 363.46 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is sourced from PubChem (CID 11233824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).