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

C22H33NO2 — CID 57314954

IUPAC(8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC3CC3)CC[C@@H]12
InChIInChI=1S/C22H33NO2/c1-21-12-10-18(24)20(23)17(21)6-5-14-15-7-8-19(25-13-3-4-13)22(15,2)11-9-16(14)21/h13-17,19,23H,3-12H2,1-2H3/b23-20-/t14-,15-,16-,17?,19?,21+,22-/m0/s1
InChIKeyJQHKAPMBZTZEDA-PYSLIDIVSA-N
MW343.51 g/mol
LogP4.78
Rot. Bonds2

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

(8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57314954) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-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(8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57314954
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC3CC3)CC[C@@H]12
InChIInChI=1S/C22H33NO2/c1-21-12-10-18(24)20(23)17(21)6-5-14-15-7-8-19(25-13-3-4-13)22(15,2)11-9-16(14)21/h13-17,19,23H,3-12H2,1-2H3/b23-20-/t14-,15-,16-,17?,19?,21+,22-/m0/s1
InChIKeyJQHKAPMBZTZEDA-PYSLIDIVSA-N
XLogP4.78
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-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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Related Compounds

(8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57023118
4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 19606903
(1S,3aS,3bR,5aR,8R,9aR,9bS,11aS)-1-cyclopropyloxy-6,9a,11a-trimethyl-8-methylsulfanyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 70145574
(1S,3aS,3bR,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15541676
(2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67848477
(8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 67741026
[(8R,9R,10R,13S,14S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57285120
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10426901
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 177352790

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-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 (8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57314954) is (8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-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 (8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-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 (8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is [H]/N=C1\C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC3CC3)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-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 JQHKAPMBZTZEDA-PYSLIDIVSA-N. The full InChI is InChI=1S/C22H33NO2/c1-21-12-10-18(24)20(23)17(21)6-5-14-15-7-8-19(25-13-3-4-13)22(15,2)11-9-16(14)21/h13-17,19,23H,3-12H2,1-2H3/b23-20-/t14-,15-,16-,17?,19?,21+,22-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-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 343.51 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-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 57314954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).