(1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C23H30ClNO3 — CID 121485256

IUPAC(1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-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)c2c(Cl)cc(C(C)C)cc21
InChIInChI=1S/C23H30ClNO3/c1-6-10-28-25-18-13-19-22(4,8-7-9-23(19,5)21(26)27)20-16(18)11-15(14(2)3)12-17(20)24/h6,11-12,14,19H,1,7-10,13H2,2-5H3,(H,26,27)/b25-18+/t19-,22+,23-/m1/s1
InChIKeyBEVSDHMZVSLMSD-DMJHVTLSSA-N
MW403.95 g/mol
LogP5.92
Rot. Bonds5

About (1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 121485256) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID121485256
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name(1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-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)c2c(Cl)cc(C(C)C)cc21
InChIInChI=1S/C23H30ClNO3/c1-6-10-28-25-18-13-19-22(4,8-7-9-23(19,5)21(26)27)20-16(18)11-15(14(2)3)12-17(20)24/h6,11-12,14,19H,1,7-10,13H2,2-5H3,(H,26,27)/b25-18+/t19-,22+,23-/m1/s1
InChIKeyBEVSDHMZVSLMSD-DMJHVTLSSA-N
XLogP5.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.92
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': '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 (1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 121485256) is (1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-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)c2c(Cl)cc(C(C)C)cc21.
What is the InChIKey of (1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is BEVSDHMZVSLMSD-DMJHVTLSSA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-6-10-28-25-18-13-19-22(4,8-7-9-23(19,5)21(26)27)20-16(18)11-15(14(2)3)12-17(20)24/h6,11-12,14,19H,1,7-10,13H2,2-5H3,(H,26,27)/b25-18+/t19-,22+,23-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 403.95 g/mol, XLogP of 5.92, 5 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-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 121485256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).