(13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one

C24H23NO5 — CID 88957558

IUPAC(13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one
SMILESCOC1=C[C@@H]2Cc3c(c4ccc(OC)cc4c4cc(OC)c(OC)cc34)CN2C1=O
InChIInChI=1S/C24H23NO5/c1-27-14-5-6-15-17(9-14)19-11-22(29-3)21(28-2)10-18(19)16-7-13-8-23(30-4)24(26)25(13)12-20(15)16/h5-6,8-11,13H,7,12H2,1-4H3/t13-/m0/s1
InChIKeyIZXFFZYQXDFSEE-ZDUSSCGKSA-N
MW405.45 g/mol
LogP3.82
Rot. Bonds4

About (13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one

(13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one (PubChem CID 88957558) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one.

Molecular Properties

Compound Name(13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one
PubChem CID88957558
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one
SMILESCOC1=C[C@@H]2Cc3c(c4ccc(OC)cc4c4cc(OC)c(OC)cc34)CN2C1=O
InChIInChI=1S/C24H23NO5/c1-27-14-5-6-15-17(9-14)19-11-22(29-3)21(28-2)10-18(19)16-7-13-8-23(30-4)24(26)25(13)12-20(15)16/h5-6,8-11,13H,7,12H2,1-4H3/t13-/m0/s1
InChIKeyIZXFFZYQXDFSEE-ZDUSSCGKSA-N
XLogP3.82
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one?
The IUPAC name of (13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one (CID 88957558) is (13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one.
What is the SMILES notation for (13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one?
The canonical SMILES for (13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one is COC1=C[C@@H]2Cc3c(c4ccc(OC)cc4c4cc(OC)c(OC)cc34)CN2C1=O.
What is the InChIKey of (13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one?
The InChIKey is IZXFFZYQXDFSEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23NO5/c1-27-14-5-6-15-17(9-14)19-11-22(29-3)21(28-2)10-18(19)16-7-13-8-23(30-4)24(26)25(13)12-20(15)16/h5-6,8-11,13H,7,12H2,1-4H3/t13-/m0/s1.
What are the key properties of (13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one?
(13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one has a molecular weight of 405.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one is sourced from PubChem (CID 88957558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).