(8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol

C22H33NO2 — CID 142985285

IUPAC(8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol
SMILES[H]/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1C2C(O)C[C@@]2(C)C1C[C@H](C)[C@]2(O)CC
InChIInChI=1S/C22H33NO2/c1-5-22(25)13(2)10-17-16-7-6-14-11-15(23)8-9-20(14,3)19(16)18(24)12-21(17,22)4/h8-9,11,13,16-19,23-25H,5-7,10,12H2,1-4H3/b23-15+/t13-,16-,17?,18?,19?,20-,21-,22+/m0/s1
InChIKeyYWYLDOMDLYVMLB-SBDGFFBHSA-N
MW343.51 g/mol
LogP4.10
Rot. Bonds1

About (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol

(8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol (PubChem CID 142985285) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol.

Molecular Properties

Compound Name(8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol
PubChem CID142985285
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol
SMILES[H]/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1C2C(O)C[C@@]2(C)C1C[C@H](C)[C@]2(O)CC
InChIInChI=1S/C22H33NO2/c1-5-22(25)13(2)10-17-16-7-6-14-11-15(23)8-9-20(14,3)19(16)18(24)12-21(17,22)4/h8-9,11,13,16-19,23-25H,5-7,10,12H2,1-4H3/b23-15+/t13-,16-,17?,18?,19?,20-,21-,22+/m0/s1
InChIKeyYWYLDOMDLYVMLB-SBDGFFBHSA-N
XLogP4.10
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol with MolForge

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Related Compounds

acetaldehyde;(8S,10R,11S,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol
CID 142985284
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150
(8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;methyl (8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 130404429
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 158298728
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol?
The IUPAC name of (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol (CID 142985285) is (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol.
What is the SMILES notation for (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol?
The canonical SMILES for (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol is [H]/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1C2C(O)C[C@@]2(C)C1C[C@H](C)[C@]2(O)CC.
What is the InChIKey of (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol?
The InChIKey is YWYLDOMDLYVMLB-SBDGFFBHSA-N. The full InChI is InChI=1S/C22H33NO2/c1-5-22(25)13(2)10-17-16-7-6-14-11-15(23)8-9-20(14,3)19(16)18(24)12-21(17,22)4/h8-9,11,13,16-19,23-25H,5-7,10,12H2,1-4H3/b23-15+/t13-,16-,17?,18?,19?,20-,21-,22+/m0/s1.
What are the key properties of (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol?
(8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol has a molecular weight of 343.51 g/mol, XLogP of 4.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,16S,17R)-17-ethyl-3-imino-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11,17-diol is sourced from PubChem (CID 142985285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).