(8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione

C22H32N2O3 — CID 140542513

IUPAC(8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione
SMILESC[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)C3CC(=NOC4CNC4)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C22H32N2O3/c1-21-7-3-4-15(21)18-16(6-8-21)22(2)9-5-13(24-27-14-11-23-12-14)10-17(22)19(25)20(18)26/h14-18,23H,3-12H2,1-2H3/t15-,16-,17?,18-,21-,22+/m0/s1
InChIKeyACSOLKUAEBCWHR-NGQBPNQYSA-N
MW372.51 g/mol
LogP3.12
Rot. Bonds2

About (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione

(8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione (PubChem CID 140542513) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione
PubChem CID140542513
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione
SMILESC[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)C3CC(=NOC4CNC4)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C22H32N2O3/c1-21-7-3-4-15(21)18-16(6-8-21)22(2)9-5-13(24-27-14-11-23-12-14)10-17(22)19(25)20(18)26/h14-18,23H,3-12H2,1-2H3/t15-,16-,17?,18-,21-,22+/m0/s1
InChIKeyACSOLKUAEBCWHR-NGQBPNQYSA-N
XLogP3.12
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione?
The IUPAC name of (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione (CID 140542513) is (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione?
The canonical SMILES for (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione is C[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)C3CC(=NOC4CNC4)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione?
The InChIKey is ACSOLKUAEBCWHR-NGQBPNQYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-21-7-3-4-15(21)18-16(6-8-21)22(2)9-5-13(24-27-14-11-23-12-14)10-17(22)19(25)20(18)26/h14-18,23H,3-12H2,1-2H3/t15-,16-,17?,18-,21-,22+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione?
(8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione has a molecular weight of 372.51 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione is sourced from PubChem (CID 140542513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).