[(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C27H33N3O2 — CID 134949970

IUPAC[(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC=C(c5ccccc5N=[N+]=[N-])[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H33N3O2/c1-17(31)32-19-12-14-26(2)18(16-19)8-9-20-22-10-11-23(27(22,3)15-13-24(20)26)21-6-4-5-7-25(21)29-30-28/h4-8,11,19-20,22,24H,9-10,12-16H2,1-3H3/t19-,20-,22+,24-,26-,27-/m0/s1
InChIKeyFSBCNCDTEVZFRI-NMLHLAPQSA-N
MW431.58 g/mol
LogP7.52
Rot. Bonds3

About [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 134949970) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID134949970
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name[(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC=C(c5ccccc5N=[N+]=[N-])[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H33N3O2/c1-17(31)32-19-12-14-26(2)18(16-19)8-9-20-22-10-11-23(27(22,3)15-13-24(20)26)21-6-4-5-7-25(21)29-30-28/h4-8,11,19-20,22,24H,9-10,12-16H2,1-3H3/t19-,20-,22+,24-,26-,27-/m0/s1
InChIKeyFSBCNCDTEVZFRI-NMLHLAPQSA-N
XLogP7.52
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 134949970) is [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC=C(c5ccccc5N=[N+]=[N-])[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is FSBCNCDTEVZFRI-NMLHLAPQSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-17(31)32-19-12-14-26(2)18(16-19)8-9-20-22-10-11-23(27(22,3)15-13-24(20)26)21-6-4-5-7-25(21)29-30-28/h4-8,11,19-20,22,24H,9-10,12-16H2,1-3H3/t19-,20-,22+,24-,26-,27-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 431.58 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 134949970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).