(8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C20H27NO2 — CID 10335739

IUPAC(8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CN3)[C@@H]1CCC2=O
InChIInChI=1S/C20H27NO2/c1-19-8-7-16-14(15(19)4-5-18(19)23)3-2-12-10-13(22)6-9-20(12,16)17-11-21-17/h10,14-17,21H,2-9,11H2,1H3/t14-,15-,16-,17-,19-,20+/m0/s1
InChIKeyBWBGFCKUCGDIQU-BUJXUYPKSA-N
MW313.44 g/mol
LogP3.04
Rot. Bonds1

About (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 10335739) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID10335739
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CN3)[C@@H]1CCC2=O
InChIInChI=1S/C20H27NO2/c1-19-8-7-16-14(15(19)4-5-18(19)23)3-2-12-10-13(22)6-9-20(12,16)17-11-21-17/h10,14-17,21H,2-9,11H2,1H3/t14-,15-,16-,17-,19-,20+/m0/s1
InChIKeyBWBGFCKUCGDIQU-BUJXUYPKSA-N
XLogP3.04
TPSA56.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 10335739) is (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CN3)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is BWBGFCKUCGDIQU-BUJXUYPKSA-N. The full InChI is InChI=1S/C20H27NO2/c1-19-8-7-16-14(15(19)4-5-18(19)23)3-2-12-10-13(22)6-9-20(12,16)17-11-21-17/h10,14-17,21H,2-9,11H2,1H3/t14-,15-,16-,17-,19-,20+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 313.44 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10-[(2R)-aziridin-2-yl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 10335739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).