[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

C26H32NO4- — CID 163157625

IUPAC[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
SMILESC=C(C)C1=CC2=CCC3C(C)(C(=O)Oc4ccc(N([O-])O)cc4)CCCC3(C)C2CC1
InChIInChI=1S/C26H32NO4/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/h7-11,16,22-23,29H,1,5-6,12-15H2,2-4H3/q-1
InChIKeyLIQGXRMJWCQBAQ-UHFFFAOYSA-N
MW422.55 g/mol
LogP6.34
Rot. Bonds4

About [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

[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 (PubChem CID 163157625) has the molecular formula C26H32NO4- and a molecular weight of 422.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163157625
Molecular FormulaC26H32NO4-
Molecular Weight422.55 g/mol
Exact Mass422.23
IUPAC Name[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
SMILESC=C(C)C1=CC2=CCC3C(C)(C(=O)Oc4ccc(N([O-])O)cc4)CCCC3(C)C2CC1
InChIInChI=1S/C26H32NO4/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/h7-11,16,22-23,29H,1,5-6,12-15H2,2-4H3/q-1
InChIKeyLIQGXRMJWCQBAQ-UHFFFAOYSA-N
XLogP6.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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
tris(2-methylpropyl)stannyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 16683742
(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
sodium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23678979
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
(4-ethenylphenyl)methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 101240912
[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 70890963
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C1=CC2=CCC3C(C)(C(=O)Oc4ccc(N([O-])O)cc4)CCCC3(C)C2CC1.
What is the InChIKey of [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?
The InChIKey is LIQGXRMJWCQBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32NO4/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/h7-11,16,22-23,29H,1,5-6,12-15H2,2-4H3/q-1.
What are the key properties of [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?
[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 has a molecular weight of 422.55 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163157625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).