(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C29H35NO4 — CID 52949756

IUPAC(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=CCO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(OCCCc3ccccc3)ccc21
InChIInChI=1S/C29H35NO4/c1-4-17-34-30-25-20-26-28(2,15-9-16-29(26,3)27(31)32)24-19-22(13-14-23(24)25)33-18-8-12-21-10-6-5-7-11-21/h4-7,10-11,13-14,19,26H,1,8-9,12,15-18,20H2,2-3H3,(H,31,32)/b30-25+/t26-,28-,29+/m1/s1
InChIKeyJLKCYWHPIZGCAA-IJPYAATPSA-N
MW461.60 g/mol
LogP6.16
Rot. Bonds9

About (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52949756) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52949756
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=CCO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(OCCCc3ccccc3)ccc21
InChIInChI=1S/C29H35NO4/c1-4-17-34-30-25-20-26-28(2,15-9-16-29(26,3)27(31)32)24-19-22(13-14-23(24)25)33-18-8-12-21-10-6-5-7-11-21/h4-7,10-11,13-14,19,26H,1,8-9,12,15-18,20H2,2-3H3,(H,31,32)/b30-25+/t26-,28-,29+/m1/s1
InChIKeyJLKCYWHPIZGCAA-IJPYAATPSA-N
XLogP6.16
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52949756) is (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is C=CCO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(OCCCc3ccccc3)ccc21.
What is the InChIKey of (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is JLKCYWHPIZGCAA-IJPYAATPSA-N. The full InChI is InChI=1S/C29H35NO4/c1-4-17-34-30-25-20-26-28(2,15-9-16-29(26,3)27(31)32)24-19-22(13-14-23(24)25)33-18-8-12-21-10-6-5-7-11-21/h4-7,10-11,13-14,19,26H,1,8-9,12,15-18,20H2,2-3H3,(H,31,32)/b30-25+/t26-,28-,29+/m1/s1.
What are the key properties of (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 461.60 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52949756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).