(8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C22H32O3 — CID 53321209

IUPAC(8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCOCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C22H32O3/c1-3-25-11-10-15-13-22(2)19(8-9-20(22)24)18-6-4-14-12-16(23)5-7-17(14)21(15)18/h5,7,12,15,18-21,23-24H,3-4,6,8-11,13H2,1-2H3/t15-,18-,19-,20-,21+,22-/m0/s1
InChIKeyHERKLQVYFHLWDS-USUWBSJTSA-N
MW344.50 g/mol
LogP4.26
Rot. Bonds4

About (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53321209) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID53321209
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCOCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C22H32O3/c1-3-25-11-10-15-13-22(2)19(8-9-20(22)24)18-6-4-14-12-16(23)5-7-17(14)21(15)18/h5,7,12,15,18-21,23-24H,3-4,6,8-11,13H2,1-2H3/t15-,18-,19-,20-,21+,22-/m0/s1
InChIKeyHERKLQVYFHLWDS-USUWBSJTSA-N
XLogP4.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 53321209) is (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CCOCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12.
What is the InChIKey of (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is HERKLQVYFHLWDS-USUWBSJTSA-N. The full InChI is InChI=1S/C22H32O3/c1-3-25-11-10-15-13-22(2)19(8-9-20(22)24)18-6-4-14-12-16(23)5-7-17(14)21(15)18/h5,7,12,15,18-21,23-24H,3-4,6,8-11,13H2,1-2H3/t15-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 344.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53321209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).