(13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one

C23H23NO3 — CID 89085736

IUPAC(13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one
SMILESCOc1cc2c3c(c4ccc(C)cc4c2cc1CO)C[C@@H]1CCC(=O)N1C3
InChIInChI=1S/C23H23NO3/c1-13-3-5-16-17(7-13)18-8-14(12-25)22(27-2)10-20(18)21-11-24-15(9-19(16)21)4-6-23(24)26/h3,5,7-8,10,15,25H,4,6,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyIIXTVJHULBNIHH-HNNXBMFYSA-N
MW361.44 g/mol
LogP3.85
Rot. Bonds2

About (13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one

(13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one (PubChem CID 89085736) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one.

Molecular Properties

Compound Name(13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one
PubChem CID89085736
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one
SMILESCOc1cc2c3c(c4ccc(C)cc4c2cc1CO)C[C@@H]1CCC(=O)N1C3
InChIInChI=1S/C23H23NO3/c1-13-3-5-16-17(7-13)18-8-14(12-25)22(27-2)10-20(18)21-11-24-15(9-19(16)21)4-6-23(24)26/h3,5,7-8,10,15,25H,4,6,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyIIXTVJHULBNIHH-HNNXBMFYSA-N
XLogP3.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one?
The IUPAC name of (13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one (CID 89085736) is (13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one.
What is the SMILES notation for (13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one?
The canonical SMILES for (13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one is COc1cc2c3c(c4ccc(C)cc4c2cc1CO)C[C@@H]1CCC(=O)N1C3.
What is the InChIKey of (13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one?
The InChIKey is IIXTVJHULBNIHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-13-3-5-16-17(7-13)18-8-14(12-25)22(27-2)10-20(18)21-11-24-15(9-19(16)21)4-6-23(24)26/h3,5,7-8,10,15,25H,4,6,9,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one?
(13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one has a molecular weight of 361.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one is sourced from PubChem (CID 89085736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).