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

C24H37NO3 — CID 142985284

IUPACacetaldehyde;(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
SMILESCC=O.[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.C2H4O/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;1-2-3/h8-9,11,13,16-19,23-25H,5-7,10,12H2,1-4H3;2H,1H3/b23-15+;/t13-,16-,17?,18?,19?,20-,21-,22+;/m0./s1
InChIKeyGTOFWRMYMWDNRB-BUIJHRAKSA-N
MW387.56 g/mol
LogP4.31
Rot. Bonds1

About 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

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 (PubChem CID 142985284) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetaldehyde;(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
PubChem CID142985284
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Nameacetaldehyde;(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
SMILESCC=O.[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.C2H4O/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;1-2-3/h8-9,11,13,16-19,23-25H,5-7,10,12H2,1-4H3;2H,1H3/b23-15+;/t13-,16-,17?,18?,19?,20-,21-,22+;/m0./s1
InChIKeyGTOFWRMYMWDNRB-BUIJHRAKSA-N
XLogP4.31
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
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)-11,17-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
[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=O.[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 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?
The InChIKey is GTOFWRMYMWDNRB-BUIJHRAKSA-N. The full InChI is InChI=1S/C22H33NO2.C2H4O/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;1-2-3/h8-9,11,13,16-19,23-25H,5-7,10,12H2,1-4H3;2H,1H3/b23-15+;/t13-,16-,17?,18?,19?,20-,21-,22+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 387.56 g/mol, XLogP of 4.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142985284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).