(8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one

C22H30O5 — CID 163883294

IUPAC(8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one
SMILESC[C@H](C[C@@H]1CCC(O)C2C1CCC1=CC(=O)C=CC12C)[C@]1(C(=O)CO)CO1
InChIInChI=1S/C22H30O5/c1-13(22(12-27-22)19(26)11-23)9-14-3-6-18(25)20-17(14)5-4-15-10-16(24)7-8-21(15,20)2/h7-8,10,13-14,17-18,20,23,25H,3-6,9,11-12H2,1-2H3/t13-,14+,17?,18?,20?,21?,22+/m1/s1
InChIKeyPVDXMYRBZFZBSC-FJQBDVKFSA-N
MW374.48 g/mol
LogP2.21
Rot. Bonds5

About (8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one

(8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one (PubChem CID 163883294) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one
PubChem CID163883294
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one
SMILESC[C@H](C[C@@H]1CCC(O)C2C1CCC1=CC(=O)C=CC12C)[C@]1(C(=O)CO)CO1
InChIInChI=1S/C22H30O5/c1-13(22(12-27-22)19(26)11-23)9-14-3-6-18(25)20-17(14)5-4-15-10-16(24)7-8-21(15,20)2/h7-8,10,13-14,17-18,20,23,25H,3-6,9,11-12H2,1-2H3/t13-,14+,17?,18?,20?,21?,22+/m1/s1
InChIKeyPVDXMYRBZFZBSC-FJQBDVKFSA-N
XLogP2.21
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one?
The IUPAC name of (8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one (CID 163883294) is (8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one.
What is the SMILES notation for (8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one?
The canonical SMILES for (8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one is C[C@H](C[C@@H]1CCC(O)C2C1CCC1=CC(=O)C=CC12C)[C@]1(C(=O)CO)CO1.
What is the InChIKey of (8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one?
The InChIKey is PVDXMYRBZFZBSC-FJQBDVKFSA-N. The full InChI is InChI=1S/C22H30O5/c1-13(22(12-27-22)19(26)11-23)9-14-3-6-18(25)20-17(14)5-4-15-10-16(24)7-8-21(15,20)2/h7-8,10,13-14,17-18,20,23,25H,3-6,9,11-12H2,1-2H3/t13-,14+,17?,18?,20?,21?,22+/m1/s1.
What are the key properties of (8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one?
(8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one has a molecular weight of 374.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one is sourced from PubChem (CID 163883294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).