(4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione

C20H28O4 — CID 91935154

IUPAC(4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione
SMILESC=C1C(=O)C(=O)C[C@@H]2[C@]3(C)CC[C@](C)(C(=O)CO)C[C@@H]3CC[C@]12C
InChIInChI=1S/C20H28O4/c1-12-17(24)14(22)9-15-19(12,3)6-5-13-10-18(2,16(23)11-21)7-8-20(13,15)4/h13,15,21H,1,5-11H2,2-4H3/t13-,15-,18-,19+,20+/m0/s1
InChIKeyJNHCTCFHOGSKEF-IRYBIPSUSA-N
MW332.44 g/mol
LogP2.87
Rot. Bonds2

About (4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione

(4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione (PubChem CID 91935154) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione.

Molecular Properties

Compound Name(4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione
PubChem CID91935154
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione
SMILESC=C1C(=O)C(=O)C[C@@H]2[C@]3(C)CC[C@](C)(C(=O)CO)C[C@@H]3CC[C@]12C
InChIInChI=1S/C20H28O4/c1-12-17(24)14(22)9-15-19(12,3)6-5-13-10-18(2,16(23)11-21)7-8-20(13,15)4/h13,15,21H,1,5-11H2,2-4H3/t13-,15-,18-,19+,20+/m0/s1
InChIKeyJNHCTCFHOGSKEF-IRYBIPSUSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione?
The IUPAC name of (4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione (CID 91935154) is (4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione.
What is the SMILES notation for (4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione?
The canonical SMILES for (4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione is C=C1C(=O)C(=O)C[C@@H]2[C@]3(C)CC[C@](C)(C(=O)CO)C[C@@H]3CC[C@]12C.
What is the InChIKey of (4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione?
The InChIKey is JNHCTCFHOGSKEF-IRYBIPSUSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-17(24)14(22)9-15-19(12,3)6-5-13-10-18(2,16(23)11-21)7-8-20(13,15)4/h13,15,21H,1,5-11H2,2-4H3/t13-,15-,18-,19+,20+/m0/s1.
What are the key properties of (4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione?
(4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione has a molecular weight of 332.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione is sourced from PubChem (CID 91935154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).