(4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

C26H33NO4 — CID 10093784

IUPAC(4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)Oc4ccc([N+](=O)[O-])cc4)CCC[C@]3(C)C2CC1
InChIInChI=1S/C26H33NO4/c1-17(2)18-6-12-22-19(16-18)7-13-23-25(22,3)14-5-15-26(23,4)24(28)31-21-10-8-20(9-11-21)27(29)30/h7-11,16-17,22-23H,5-6,12-15H2,1-4H3/t22?,23-,25-,26-/m1/s1
InChIKeyYHLZBVBZFUEABT-FZSGIDRDSA-N
MW423.55 g/mol
LogP6.64
Rot. Bonds4

About (4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

(4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 10093784) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is (4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
PubChem CID10093784
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name(4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)Oc4ccc([N+](=O)[O-])cc4)CCC[C@]3(C)C2CC1
InChIInChI=1S/C26H33NO4/c1-17(2)18-6-12-22-19(16-18)7-13-23-25(22,3)14-5-15-26(23,4)24(28)31-21-10-8-20(9-11-21)27(29)30/h7-11,16-17,22-23H,5-6,12-15H2,1-4H3/t22?,23-,25-,26-/m1/s1
InChIKeyYHLZBVBZFUEABT-FZSGIDRDSA-N
XLogP6.64
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23883952
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 25099
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;barium(2+)
CID 21118173
(1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;manganese
CID 11394172
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
tris(2-methylpropyl)stannyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 16683742
[4-[hydroxy(oxido)amino]phenyl] 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 163157625
(1R,4aR,4bS,10aS)-N-[2-[[(1R,4aR,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 124766993
methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 18649185
[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 23911344
(1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 70595115

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The IUPAC name of (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) is (4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)Oc4ccc([N+](=O)[O-])cc4)CCC[C@]3(C)C2CC1.
What is the InChIKey of (4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The InChIKey is YHLZBVBZFUEABT-FZSGIDRDSA-N. The full InChI is InChI=1S/C26H33NO4/c1-17(2)18-6-12-22-19(16-18)7-13-23-25(22,3)14-5-15-26(23,4)24(28)31-21-10-8-20(9-11-21)27(29)30/h7-11,16-17,22-23H,5-6,12-15H2,1-4H3/t22?,23-,25-,26-/m1/s1.
What are the key properties of (4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
(4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 10093784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).