(4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C26H31NO5 — CID 10410831

IUPAC(4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCC(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@]21C
InChIInChI=1S/C26H31NO5/c1-16(2)17-6-11-21-20(14-17)22(28)15-23-25(21,3)12-5-13-26(23,4)24(29)32-19-9-7-18(8-10-19)27(30)31/h6-11,14,16,22-23,28H,5,12-13,15H2,1-4H3/t22-,23-,25-,26-/m1/s1
InChIKeyBQLTUQYMBOALHS-OQUNMALSSA-N
MW437.54 g/mol
LogP5.82
Rot. Bonds4

About (4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

(4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 10410831) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID10410831
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCC(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@]21C
InChIInChI=1S/C26H31NO5/c1-16(2)17-6-11-21-20(14-17)22(28)15-23-25(21,3)12-5-13-26(23,4)24(29)32-19-9-7-18(8-10-19)27(30)31/h6-11,14,16,22-23,28H,5,12-13,15H2,1-4H3/t22-,23-,25-,26-/m1/s1
InChIKeyBQLTUQYMBOALHS-OQUNMALSSA-N
XLogP5.82
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
(1S,4aS,9S,10aS)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 26079770
4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
CID 163167973
(4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 10093784
(4aR,9R,10aS)-9-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163115712
(4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 163022006
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
(1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 46230130
[(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
CID 100982595
methyl (1R,4aS,10aR)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 22296388
4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
CID 163166749
2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 176549469

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of (4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 10410831) is (4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is CC(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@]21C.
What is the InChIKey of (4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is BQLTUQYMBOALHS-OQUNMALSSA-N. The full InChI is InChI=1S/C26H31NO5/c1-16(2)17-6-11-21-20(14-17)22(28)15-23-25(21,3)12-5-13-26(23,4)24(29)32-19-9-7-18(8-10-19)27(30)31/h6-11,14,16,22-23,28H,5,12-13,15H2,1-4H3/t22-,23-,25-,26-/m1/s1.
What are the key properties of (4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
(4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 10410831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).