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

C31H39NO4 — CID 52946071

IUPAC(1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)=CCO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(OCCCc3ccccc3)ccc21
InChIInChI=1S/C31H39NO4/c1-22(2)15-19-36-32-27-21-28-30(3,16-9-17-31(28,4)29(33)34)26-20-24(13-14-25(26)27)35-18-8-12-23-10-6-5-7-11-23/h5-7,10-11,13-15,20,28H,8-9,12,16-19,21H2,1-4H3,(H,33,34)/b32-27+/t28-,30-,31+/m1/s1
InChIKeyRSVCWJZXKGQJPT-OKFOOLMBSA-N
MW489.66 g/mol
LogP6.94
Rot. Bonds9

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

(1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52946071) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is (1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52946071
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name(1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)=CCO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(OCCCc3ccccc3)ccc21
InChIInChI=1S/C31H39NO4/c1-22(2)15-19-36-32-27-21-28-30(3,16-9-17-31(28,4)29(33)34)26-20-24(13-14-25(26)27)35-18-8-12-23-10-6-5-7-11-23/h5-7,10-11,13-15,20,28H,8-9,12,16-19,21H2,1-4H3,(H,33,34)/b32-27+/t28-,30-,31+/m1/s1
InChIKeyRSVCWJZXKGQJPT-OKFOOLMBSA-N
XLogP6.94
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.94
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-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52946071) is (1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is CC(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-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is RSVCWJZXKGQJPT-OKFOOLMBSA-N. The full InChI is InChI=1S/C31H39NO4/c1-22(2)15-19-36-32-27-21-28-30(3,16-9-17-31(28,4)29(33)34)26-20-24(13-14-25(26)27)35-18-8-12-23-10-6-5-7-11-23/h5-7,10-11,13-15,20,28H,8-9,12,16-19,21H2,1-4H3,(H,33,34)/b32-27+/t28-,30-,31+/m1/s1.
What are the key properties of (1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1S,4aS,9E,10aR)-1,4a-dimethyl-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 489.66 g/mol, XLogP of 6.94, 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-9-(3-methylbut-2-enoxyimino)-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52946071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).