(8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C22H33NO — CID 57109441

IUPAC(8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3/C(=N/C4CC4)C(=O)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C22H33NO/c1-21-11-3-4-16(21)15-7-8-18-20(23-14-5-6-14)19(24)10-13-22(18,2)17(15)9-12-21/h14-18H,3-13H2,1-2H3/b23-20-/t15-,16-,17+,18?,21-,22+/m0/s1
InChIKeyMSPWSXZTNMGDRC-XGPJJXTHSA-N
MW327.51 g/mol
LogP5.20
Rot. Bonds1

About (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57109441) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57109441
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3/C(=N/C4CC4)C(=O)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C22H33NO/c1-21-11-3-4-16(21)15-7-8-18-20(23-14-5-6-14)19(24)10-13-22(18,2)17(15)9-12-21/h14-18H,3-13H2,1-2H3/b23-20-/t15-,16-,17+,18?,21-,22+/m0/s1
InChIKeyMSPWSXZTNMGDRC-XGPJJXTHSA-N
XLogP5.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57109441) is (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3/C(=N/C4CC4)C(=O)CC[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MSPWSXZTNMGDRC-XGPJJXTHSA-N. The full InChI is InChI=1S/C22H33NO/c1-21-11-3-4-16(21)15-7-8-18-20(23-14-5-6-14)19(24)10-13-22(18,2)17(15)9-12-21/h14-18H,3-13H2,1-2H3/b23-20-/t15-,16-,17+,18?,21-,22+/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 327.51 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-4-cyclopropylimino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57109441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).