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

C23H34O3 — CID 53318581

IUPAC(8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCOCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C23H34O3/c1-3-26-12-4-5-16-14-23(2)20(10-11-21(23)25)19-8-6-15-13-17(24)7-9-18(15)22(16)19/h7,9,13,16,19-22,24-25H,3-6,8,10-12,14H2,1-2H3/t16-,19-,20-,21-,22+,23-/m0/s1
InChIKeyFKUBETVLALKYKU-CLWFVZRMSA-N
MW358.52 g/mol
LogP4.65
Rot. Bonds5

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

(8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53318581) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID53318581
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCOCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C23H34O3/c1-3-26-12-4-5-16-14-23(2)20(10-11-21(23)25)19-8-6-15-13-17(24)7-9-18(15)22(16)19/h7,9,13,16,19-22,24-25H,3-6,8,10-12,14H2,1-2H3/t16-,19-,20-,21-,22+,23-/m0/s1
InChIKeyFKUBETVLALKYKU-CLWFVZRMSA-N
XLogP4.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-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,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 53318581) is (8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-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,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CCOCCC[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,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is FKUBETVLALKYKU-CLWFVZRMSA-N. The full InChI is InChI=1S/C23H34O3/c1-3-26-12-4-5-16-14-23(2)20(10-11-21(23)25)19-8-6-15-13-17(24)7-9-18(15)22(16)19/h7,9,13,16,19-22,24-25H,3-6,8,10-12,14H2,1-2H3/t16-,19-,20-,21-,22+,23-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 358.52 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53318581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).