(4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

C20H28O4 — CID 10314713

IUPAC(4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
SMILESCC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)C1=O
InChIInChI=1S/C20H28O4/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/h9,11,15-16,21,23H,5-8,10H2,1-4H3/t15-,16+,19+,20-/m1/s1
InChIKeyACIVVOUFLGSCLJ-GIYDNNGJSA-N
MW332.44 g/mol
LogP2.59
Rot. Bonds2

About (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

(4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione (PubChem CID 10314713) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione.

Molecular Properties

Compound Name(4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
PubChem CID10314713
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
SMILESCC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)C1=O
InChIInChI=1S/C20H28O4/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/h9,11,15-16,21,23H,5-8,10H2,1-4H3/t15-,16+,19+,20-/m1/s1
InChIKeyACIVVOUFLGSCLJ-GIYDNNGJSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
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,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The IUPAC name of (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione (CID 10314713) is (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione.
What is the SMILES notation for (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The canonical SMILES for (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione is CC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)C1=O.
What is the InChIKey of (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The InChIKey is ACIVVOUFLGSCLJ-GIYDNNGJSA-N. The full InChI is InChI=1S/C20H28O4/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/h9,11,15-16,21,23H,5-8,10H2,1-4H3/t15-,16+,19+,20-/m1/s1.
What are the key properties of (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
(4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione has a molecular weight of 332.44 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione is sourced from PubChem (CID 10314713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).