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

C20H24O4 — CID 101064271

IUPAC(8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3(OO)CC[C@@]21C
InChIInChI=1S/C20H24O4/c1-3-19(22)9-8-16-17-6-4-13-12-14(21)5-7-15(13)20(17,24-23)11-10-18(16,19)2/h1,5,7,12,16-17,21-23H,4,6,8-11H2,2H3/t16-,17-,18-,19-,20?/m0/s1
InChIKeyGPBRQZVLSZBIPK-LREPDPPJSA-N
MW328.41 g/mol
LogP3.21
Rot. Bonds1

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

(8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 101064271) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID101064271
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3(OO)CC[C@@]21C
InChIInChI=1S/C20H24O4/c1-3-19(22)9-8-16-17-6-4-13-12-14(21)5-7-15(13)20(17,24-23)11-10-18(16,19)2/h1,5,7,12,16-17,21-23H,4,6,8-11H2,2H3/t16-,17-,18-,19-,20?/m0/s1
InChIKeyGPBRQZVLSZBIPK-LREPDPPJSA-N
XLogP3.21
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 101064271) is (8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol is C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3(OO)CC[C@@]21C.
What is the InChIKey of (8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is GPBRQZVLSZBIPK-LREPDPPJSA-N. The full InChI is InChI=1S/C20H24O4/c1-3-19(22)9-8-16-17-6-4-13-12-14(21)5-7-15(13)20(17,24-23)11-10-18(16,19)2/h1,5,7,12,16-17,21-23H,4,6,8-11H2,2H3/t16-,17-,18-,19-,20?/m0/s1.
What are the key properties of (8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 328.41 g/mol, XLogP of 3.21, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 101064271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).