acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid

C28H42O7 — CID 142963407

IUPACacetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid
SMILESCC=O.CCC(=O)O.COCC(=O)C1CC[C@H]2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C
InChIInChI=1S/C23H32O4.C3H6O2.C2H4O/c1-13-9-15-16-5-6-17(20(26)12-27-4)23(16,3)11-19(25)21(15)22(2)8-7-14(24)10-18(13)22;1-2-3(4)5;1-2-3/h7-8,10,13,15-17,19,21,25H,5-6,9,11-12H2,1-4H3;2H2,1H3,(H,4,5);2H,1H3/t13-,15?,16-,17?,19?,21+,22?,23?;;/m0../s1
InChIKeyHZTFLWLENGRJLW-IVVSEQLSSA-N
MW490.64 g/mol
LogP4.03
Rot. Bonds4

About acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid

acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid (PubChem CID 142963407) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid.

Molecular Properties

Compound Nameacetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid
PubChem CID142963407
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Nameacetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid
SMILESCC=O.CCC(=O)O.COCC(=O)C1CC[C@H]2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C
InChIInChI=1S/C23H32O4.C3H6O2.C2H4O/c1-13-9-15-16-5-6-17(20(26)12-27-4)23(16,3)11-19(25)21(15)22(2)8-7-14(24)10-18(13)22;1-2-3(4)5;1-2-3/h7-8,10,13,15-17,19,21,25H,5-6,9,11-12H2,1-4H3;2H2,1H3,(H,4,5);2H,1H3/t13-,15?,16-,17?,19?,21+,22?,23?;;/m0../s1
InChIKeyHZTFLWLENGRJLW-IVVSEQLSSA-N
XLogP4.03
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid with MolForge

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Related Compounds

(6S,9S,14S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142985073
11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123833077
acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220879
(6S,8S,9S,10R,11S,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 175674763
[2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate
CID 57236166
hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal
CID 177144795
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18338556
(6S,9S,11S,14S,17R)-11,17-dihydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144639259
(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one
CID 142963680
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
1-[(8S,10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
CID 145221616
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 13135583

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid?
The IUPAC name of acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid (CID 142963407) is acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid.
What is the SMILES notation for acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid?
The canonical SMILES for acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid is CC=O.CCC(=O)O.COCC(=O)C1CC[C@H]2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C.
What is the InChIKey of acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid?
The InChIKey is HZTFLWLENGRJLW-IVVSEQLSSA-N. The full InChI is InChI=1S/C23H32O4.C3H6O2.C2H4O/c1-13-9-15-16-5-6-17(20(26)12-27-4)23(16,3)11-19(25)21(15)22(2)8-7-14(24)10-18(13)22;1-2-3(4)5;1-2-3/h7-8,10,13,15-17,19,21,25H,5-6,9,11-12H2,1-4H3;2H2,1H3,(H,4,5);2H,1H3/t13-,15?,16-,17?,19?,21+,22?,23?;;/m0../s1.
What are the key properties of acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid?
acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid has a molecular weight of 490.64 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid is sourced from PubChem (CID 142963407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).