[(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate

C21H28O3 — CID 11529982

IUPAC[(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1C=C[C@@]2(C)C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C21H28O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4-5,8,10,12,15-19,23H,6-7,9,11H2,1-3H3/t15?,16-,17-,18-,19?,20-,21-/m0/s1
InChIKeyGLADHHYBUQERTH-VVCMQVJSSA-N
MW328.45 g/mol
LogP3.79
Rot. Bonds1

About [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate

[(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11529982) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11529982
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name[(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1C=C[C@@]2(C)C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C21H28O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4-5,8,10,12,15-19,23H,6-7,9,11H2,1-3H3/t15?,16-,17-,18-,19?,20-,21-/m0/s1
InChIKeyGLADHHYBUQERTH-VVCMQVJSSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 91316974
(3S,8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708618
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708514
(3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708059
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
N-[(8R,9S,10S,13S,14S,17S)-2-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetamide
CID 67733777
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837522
(3E,8R,9S,10R,13S,14S,17S)-3-hydrazinylidene-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-4,17-diol
CID 11587714
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 583604
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate
CID 70541213
(8S,9S,10R,13R,14S,17R)-10,13,17-trimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene
CID 11492722

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11529982) is [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1C=C[C@@]2(C)C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GLADHHYBUQERTH-VVCMQVJSSA-N. The full InChI is InChI=1S/C21H28O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4-5,8,10,12,15-19,23H,6-7,9,11H2,1-3H3/t15?,16-,17-,18-,19?,20-,21-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 328.45 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11529982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).