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

C20H27NO3 — CID 52949969

IUPAC(1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)/C(=N/O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H27NO3/c1-12(2)13-6-7-15-14(10-13)16(21-24)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17,24H,5,8-9,11H2,1-4H3,(H,22,23)/b21-16+/t17-,19-,20-/m1/s1
InChIKeyDEWPSKUGNIGIND-OCKZNVDVSA-N
MW329.44 g/mol
LogP4.54
Rot. Bonds2

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

(1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52949969) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52949969
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)/C(=N/O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H27NO3/c1-12(2)13-6-7-15-14(10-13)16(21-24)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17,24H,5,8-9,11H2,1-4H3,(H,22,23)/b21-16+/t17-,19-,20-/m1/s1
InChIKeyDEWPSKUGNIGIND-OCKZNVDVSA-N
XLogP4.54
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52949969) is (1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is CC(C)c1ccc2c(c1)/C(=N/O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is DEWPSKUGNIGIND-OCKZNVDVSA-N. The full InChI is InChI=1S/C20H27NO3/c1-12(2)13-6-7-15-14(10-13)16(21-24)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17,24H,5,8-9,11H2,1-4H3,(H,22,23)/b21-16+/t17-,19-,20-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52949969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).