(8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C21H31NO — CID 71454483

IUPAC(8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[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/h3,15-19,22H,4-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyIRGXYIWQWVWOAI-UJPCIWJBSA-N
MW313.49 g/mol
LogP4.11
Rot. Bonds1

About (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 71454483) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID71454483
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[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/h3,15-19,22H,4-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyIRGXYIWQWVWOAI-UJPCIWJBSA-N
XLogP4.11
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
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 (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 71454483) is (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H]1CN1.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IRGXYIWQWVWOAI-UJPCIWJBSA-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/h3,15-19,22H,4-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 313.49 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71454483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).