(1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C21H26Cl3NO3 — CID 50898779

IUPAC(1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2c(Cl)c(Cl)c(C(C)C)c(Cl)c21
InChIInChI=1S/C21H26Cl3NO3/c1-10(2)13-16(22)14-11(25-28-5)9-12-20(3,15(14)18(24)17(13)23)7-6-8-21(12,4)19(26)27/h10,12H,6-9H2,1-5H3,(H,26,27)/b25-11+/t12-,20+,21-/m1/s1
InChIKeyFNEPSXSQXYOYSO-ZYGCRCMOSA-N
MW446.80 g/mol
LogP6.67
Rot. Bonds3

About (1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 50898779) has the molecular formula C21H26Cl3NO3 and a molecular weight of 446.80 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-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)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID50898779
Molecular FormulaC21H26Cl3NO3
Molecular Weight446.80 g/mol
Exact Mass445.10
IUPAC Name(1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2c(Cl)c(Cl)c(C(C)C)c(Cl)c21
InChIInChI=1S/C21H26Cl3NO3/c1-10(2)13-16(22)14-11(25-28-5)9-12-20(3,15(14)18(24)17(13)23)7-6-8-21(12,4)19(26)27/h10,12H,6-9H2,1-5H3,(H,26,27)/b25-11+/t12-,20+,21-/m1/s1
InChIKeyFNEPSXSQXYOYSO-ZYGCRCMOSA-N
XLogP6.67
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.80
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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)-5,6,8-trichloro-9-methoxyimino-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)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 50898779) is (1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-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)-5,6,8-trichloro-9-methoxyimino-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)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is CO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2c(Cl)c(Cl)c(C(C)C)c(Cl)c21.
What is the InChIKey of (1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is FNEPSXSQXYOYSO-ZYGCRCMOSA-N. The full InChI is InChI=1S/C21H26Cl3NO3/c1-10(2)13-16(22)14-11(25-28-5)9-12-20(3,15(14)18(24)17(13)23)7-6-8-21(12,4)19(26)27/h10,12H,6-9H2,1-5H3,(H,26,27)/b25-11+/t12-,20+,21-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 446.80 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 50898779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).