1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone

C21H27NO — CID 142376058

IUPAC1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES[H]/N=C1/C=C2C=CC3=C4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@]2(C)CC1
InChIInChI=1S/C21H27NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,17,19,22H,6-11H2,1-3H3/b22-15+/t17-,19-,20-,21-/m1/s1
InChIKeySEBCOFOUQNILRF-WJUYMNQQSA-N
MW309.45 g/mol
LogP5.01
Rot. Bonds1

About 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 142376058) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID142376058
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES[H]/N=C1/C=C2C=CC3=C4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@]2(C)CC1
InChIInChI=1S/C21H27NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,17,19,22H,6-11H2,1-3H3/b22-15+/t17-,19-,20-,21-/m1/s1
InChIKeySEBCOFOUQNILRF-WJUYMNQQSA-N
XLogP5.01
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

(16R)-16-fluoro-3-imino-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 68057597
(10R,13S)-16-fluoro-3-imino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 68057619
(10R,13S)-16-fluoro-3-imino-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 68058017
(10R,13S)-16-fluoro-3-imino-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 89903507
3-Oxime Estra-4,9,11-triene-3,17-dione
CID 134990961
(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57006860
(8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57008587
(8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57084479
(8R,9S,10R,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57108171
(8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57139593
(8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57178248
(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57184820

Frequently Asked Questions

What is the IUPAC name of 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 142376058) is 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone is [H]/N=C1/C=C2C=CC3=C4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@]2(C)CC1.
What is the InChIKey of 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is SEBCOFOUQNILRF-WJUYMNQQSA-N. The full InChI is InChI=1S/C21H27NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,17,19,22H,6-11H2,1-3H3/b22-15+/t17-,19-,20-,21-/m1/s1.
What are the key properties of 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 309.45 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 142376058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).