[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate

C26H29NO5 — CID 171394444

IUPAC[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@]1([2H])OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29NO5/c1-25-13-11-19(28)15-17(25)5-8-20-21-9-10-23(26(21,2)14-12-22(20)25)32-24(29)16-3-6-18(7-4-16)27(30)31/h3-4,6-7,11,13,15,20-23H,5,8-10,12,14H2,1-2H3/t20-,21-,22-,23+,25-,26-/m0/s1/i10D2,23D
InChIKeyFPMWLSVHKYQHAI-YXZOSJEDSA-N
MW438.54 g/mol
LogP5.43
Rot. Bonds3

About [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate

[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate (PubChem CID 171394444) has the molecular formula C26H29NO5 and a molecular weight of 438.54 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate
PubChem CID171394444
Molecular FormulaC26H29NO5
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@]1([2H])OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29NO5/c1-25-13-11-19(28)15-17(25)5-8-20-21-9-10-23(26(21,2)14-12-22(20)25)32-24(29)16-3-6-18(7-4-16)27(30)31/h3-4,6-7,11,13,15,20-23H,5,8-10,12,14H2,1-2H3/t20-,21-,22-,23+,25-,26-/m0/s1/i10D2,23D
InChIKeyFPMWLSVHKYQHAI-YXZOSJEDSA-N
XLogP5.43
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
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'}

Analyze [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 71314190
[2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate
CID 125029039
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 10247835
2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70386478
(8S,9S,10R,13S,14S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154418097
(10R,13S,17R)-17-ethynyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54519865

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate (CID 171394444) is [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate is [2H]C1([2H])C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@]1([2H])OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate?
The InChIKey is FPMWLSVHKYQHAI-YXZOSJEDSA-N. The full InChI is InChI=1S/C26H29NO5/c1-25-13-11-19(28)15-17(25)5-8-20-21-9-10-23(26(21,2)14-12-22(20)25)32-24(29)16-3-6-18(7-4-16)27(30)31/h3-4,6-7,11,13,15,20-23H,5,8-10,12,14H2,1-2H3/t20-,21-,22-,23+,25-,26-/m0/s1/i10D2,23D.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate?
[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate has a molecular weight of 438.54 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate is sourced from PubChem (CID 171394444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).