(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione

C20H26O4 — CID 11724191

IUPAC(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
SMILESCC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(CO)C(=O)CC[C@]23C)C1=O
InChIInChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1
InChIKeyRYYRZMIBKOKIRO-UIAACRFSSA-N
MW330.42 g/mol
LogP2.80
Rot. Bonds2

About (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione

(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione (PubChem CID 11724191) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione.

Molecular Properties

Compound Name(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
PubChem CID11724191
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
SMILESCC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(CO)C(=O)CC[C@]23C)C1=O
InChIInChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1
InChIKeyRYYRZMIBKOKIRO-UIAACRFSSA-N
XLogP2.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-Dehydropregnenolone
CID 92871
(7R,8R,9R,10R,13S,17S)-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44450359
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 44567043
(4aR,4bS,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 102122202
1-((3S,10R,13S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-ethanone
CID 10358293
Isopetasol
CID 11746594
(11alpha)-11-Hydroxy-17,17-dimethyl-18-norandrosta-4,13-dien-3-one
CID 3033958
Negundoin G
CID 46229332
21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione
CID 13923636
Argutosine B
CID 46930873
Petasol
CID 5275907
(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
CID 14378403

Frequently Asked Questions

What is the IUPAC name of (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione?
The IUPAC name of (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione (CID 11724191) is (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione.
What is the SMILES notation for (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione?
The canonical SMILES for (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione is CC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(CO)C(=O)CC[C@]23C)C1=O.
What is the InChIKey of (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione?
The InChIKey is RYYRZMIBKOKIRO-UIAACRFSSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1.
What are the key properties of (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione?
(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione has a molecular weight of 330.42 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione is sourced from PubChem (CID 11724191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).