(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid

C24H29NO6 — CID 134493518

IUPAC(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid
SMILESCOc1cc2c(cc1OCCCO)[C@@H]1CCCC(C)(C)[C@@H]1n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C24H29NO6/c1-24(2)7-4-6-14-15-10-21(31-9-5-8-26)20(30-3)11-16(15)18-12-19(27)17(23(28)29)13-25(18)22(14)24/h10-14,22,26H,4-9H2,1-3H3,(H,28,29)/t14-,22+/m0/s1
InChIKeyUNZAKMZKSKVOOH-RCDICMHDSA-N
MW427.50 g/mol
LogP3.83
Rot. Bonds6

About (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid

(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid (PubChem CID 134493518) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid.

Molecular Properties

Compound Name(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid
PubChem CID134493518
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid
SMILESCOc1cc2c(cc1OCCCO)[C@@H]1CCCC(C)(C)[C@@H]1n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C24H29NO6/c1-24(2)7-4-6-14-15-10-21(31-9-5-8-26)20(30-3)11-16(15)18-12-19(27)17(23(28)29)13-25(18)22(14)24/h10-14,22,26H,4-9H2,1-3H3,(H,28,29)/t14-,22+/m0/s1
InChIKeyUNZAKMZKSKVOOH-RCDICMHDSA-N
XLogP3.83
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid?
The IUPAC name of (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid (CID 134493518) is (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid.
What is the SMILES notation for (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid?
The canonical SMILES for (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid is COc1cc2c(cc1OCCCO)[C@@H]1CCCC(C)(C)[C@@H]1n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid?
The InChIKey is UNZAKMZKSKVOOH-RCDICMHDSA-N. The full InChI is InChI=1S/C24H29NO6/c1-24(2)7-4-6-14-15-10-21(31-9-5-8-26)20(30-3)11-16(15)18-12-19(27)17(23(28)29)13-25(18)22(14)24/h10-14,22,26H,4-9H2,1-3H3,(H,28,29)/t14-,22+/m0/s1.
What are the key properties of (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid?
(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid is sourced from PubChem (CID 134493518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).