(6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C28H42O6 — CID 56623712

IUPAC(6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCOCO[C@]1(C(=O)CO)[C@@H](CCO)C[C@H]2[C@@H]3C[C@H](CC)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H42O6/c1-5-18-13-21-22(26(3)10-7-20(31)15-23(18)26)8-11-27(4)24(21)14-19(9-12-29)28(27,25(32)16-30)34-17-33-6-2/h7,10,15,18-19,21-22,24,29-30H,5-6,8-9,11-14,16-17H2,1-4H3/t18-,19-,21+,22-,24-,26+,27-,28-/m0/s1
InChIKeyABGBSKMNLDSQPL-COUJOBLRSA-N
MW474.64 g/mol
LogP3.85
Rot. Bonds9

About (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 56623712) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID56623712
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCOCO[C@]1(C(=O)CO)[C@@H](CCO)C[C@H]2[C@@H]3C[C@H](CC)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H42O6/c1-5-18-13-21-22(26(3)10-7-20(31)15-23(18)26)8-11-27(4)24(21)14-19(9-12-29)28(27,25(32)16-30)34-17-33-6-2/h7,10,15,18-19,21-22,24,29-30H,5-6,8-9,11-14,16-17H2,1-4H3/t18-,19-,21+,22-,24-,26+,27-,28-/m0/s1
InChIKeyABGBSKMNLDSQPL-COUJOBLRSA-N
XLogP3.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 56635108
(6S,8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10686591
(6R,8R,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 138394139
(8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 11681199
(6R,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 11842920
(6S,8R,9S,10R,13S,14S)-6-hexyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10547023
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59331906
(6S,10R,13S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10248120
[2-[(10R,13S,17R)-6-bromo-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 137469324
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 86738646
(6R,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-17-(trideuteriomethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 169441651
[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] propanoate
CID 101076366

Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 56623712) is (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CCOCO[C@]1(C(=O)CO)[C@@H](CCO)C[C@H]2[C@@H]3C[C@H](CC)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ABGBSKMNLDSQPL-COUJOBLRSA-N. The full InChI is InChI=1S/C28H42O6/c1-5-18-13-21-22(26(3)10-7-20(31)15-23(18)26)8-11-27(4)24(21)14-19(9-12-29)28(27,25(32)16-30)34-17-33-6-2/h7,10,15,18-19,21-22,24,29-30H,5-6,8-9,11-14,16-17H2,1-4H3/t18-,19-,21+,22-,24-,26+,27-,28-/m0/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 474.64 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56623712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).