(3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C21H31NO — CID 10638951

IUPAC(3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1=CC[C@@H]2[C@H]1CN1
InChIInChI=1S/C21H31NO/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19-12-22-19)21(16,2)10-8-17(15)20/h3,5,14-15,17-19,22-23H,4,6-12H2,1-2H3/t14-,15-,17-,18+,19+,20-,21-/m0/s1
InChIKeyCAYRBKFHAOVPLM-FNMMYBPXSA-N
MW313.49 g/mol
LogP3.82
Rot. Bonds1

About (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 10638951) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID10638951
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1=CC[C@@H]2[C@H]1CN1
InChIInChI=1S/C21H31NO/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19-12-22-19)21(16,2)10-8-17(15)20/h3,5,14-15,17-19,22-23H,4,6-12H2,1-2H3/t14-,15-,17-,18+,19+,20-,21-/m0/s1
InChIKeyCAYRBKFHAOVPLM-FNMMYBPXSA-N
XLogP3.82
TPSA42.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 10638951) is (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1=CC[C@@H]2[C@H]1CN1.
What is the InChIKey of (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is CAYRBKFHAOVPLM-FNMMYBPXSA-N. The full InChI is InChI=1S/C21H31NO/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19-12-22-19)21(16,2)10-8-17(15)20/h3,5,14-15,17-19,22-23H,4,6-12H2,1-2H3/t14-,15-,17-,18+,19+,20-,21-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 313.49 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13R,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 10638951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).