(4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

C20H30O4 — CID 162947704

IUPAC(4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESC[C@@]1(C(=O)CO)CC[C@]2(C)[C@H](CC[C@@]3(C)C(=CO)C(=O)CC[C@@H]23)C1
InChIInChI=1S/C20H30O4/c1-18(17(24)12-22)8-9-19(2)13(10-18)6-7-20(3)14(11-21)15(23)4-5-16(19)20/h11,13,16,21-22H,4-10,12H2,1-3H3/t13-,16+,18-,19-,20+/m1/s1
InChIKeyVMABUJQSXCDKJR-MKCULMFZSA-N
MW334.46 g/mol
LogP3.58
Rot. Bonds2

About (4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

(4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 162947704) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID162947704
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESC[C@@]1(C(=O)CO)CC[C@]2(C)[C@H](CC[C@@]3(C)C(=CO)C(=O)CC[C@@H]23)C1
InChIInChI=1S/C20H30O4/c1-18(17(24)12-22)8-9-19(2)13(10-18)6-7-20(3)14(11-21)15(23)4-5-16(19)20/h11,13,16,21-22H,4-10,12H2,1-3H3/t13-,16+,18-,19-,20+/m1/s1
InChIKeyVMABUJQSXCDKJR-MKCULMFZSA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10489226
(4aR,4bR,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
CID 44584309
(1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,4b,7,10a-tetramethyl-1,3,4,4a,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 166633134
(4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 139037636
7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid
CID 163112614
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-2-hydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 11659464
(1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one
CID 10492588
1-(6,7-dihydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethanone
CID 162849684
(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 163032866
1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]ethane-1,2-diol
CID 91895306
2-(2-hydroxyacetyl)-2-methylcyclopentan-1-one
CID 12034555

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of (4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one (CID 162947704) is (4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one is C[C@@]1(C(=O)CO)CC[C@]2(C)[C@H](CC[C@@]3(C)C(=CO)C(=O)CC[C@@H]23)C1.
What is the InChIKey of (4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is VMABUJQSXCDKJR-MKCULMFZSA-N. The full InChI is InChI=1S/C20H30O4/c1-18(17(24)12-22)8-9-19(2)13(10-18)6-7-20(3)14(11-21)15(23)4-5-16(19)20/h11,13,16,21-22H,4-10,12H2,1-3H3/t13-,16+,18-,19-,20+/m1/s1.
What are the key properties of (4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
(4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 334.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 162947704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).