(1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C29H37NO3 — CID 52946388

IUPAC(1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)/C(=N/OCCCc1ccccc1)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C29H37NO3/c1-20(2)22-13-14-24-23(18-22)25(30-33-17-8-12-21-10-6-5-7-11-21)19-26-28(24,3)15-9-16-29(26,4)27(31)32/h5-7,10-11,13-14,18,20,26H,8-9,12,15-17,19H2,1-4H3,(H,31,32)/b30-25+/t26-,28-,29-/m1/s1
InChIKeyQFODQIQYFHUBMX-KCSBEDLWSA-N
MW447.62 g/mol
LogP6.72
Rot. Bonds7

About (1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52946388) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52946388
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name(1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)/C(=N/OCCCc1ccccc1)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C29H37NO3/c1-20(2)22-13-14-24-23(18-22)25(30-33-17-8-12-21-10-6-5-7-11-21)19-26-28(24,3)15-9-16-29(26,4)27(31)32/h5-7,10-11,13-14,18,20,26H,8-9,12,15-17,19H2,1-4H3,(H,31,32)/b30-25+/t26-,28-,29-/m1/s1
InChIKeyQFODQIQYFHUBMX-KCSBEDLWSA-N
XLogP6.72
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52946388) is (1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is CC(C)c1ccc2c(c1)/C(=N/OCCCc1ccccc1)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is QFODQIQYFHUBMX-KCSBEDLWSA-N. The full InChI is InChI=1S/C29H37NO3/c1-20(2)22-13-14-24-23(18-22)25(30-33-17-8-12-21-10-6-5-7-11-21)19-26-28(24,3)15-9-16-29(26,4)27(31)32/h5-7,10-11,13-14,18,20,26H,8-9,12,15-17,19H2,1-4H3,(H,31,32)/b30-25+/t26-,28-,29-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 447.62 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52946388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).