(4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione

C19H24O4 — CID 134140387

IUPAC(4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione
SMILESC=C[C@]1(C)CCC2=C(C1)C(=O)C[C@H]1C(CO)=CC(=O)[C@@H](O)[C@]21C
InChIInChI=1S/C19H24O4/c1-4-18(2)6-5-13-12(9-18)15(21)8-14-11(10-20)7-16(22)17(23)19(13,14)3/h4,7,14,17,20,23H,1,5-6,8-10H2,2-3H3/t14-,17+,18+,19+/m0/s1
InChIKeyNFZRXQHLYHVCAL-JEDBISTDSA-N
MW316.40 g/mol
LogP2.12
Rot. Bonds2

About (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione

(4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione (PubChem CID 134140387) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione.

Molecular Properties

Compound Name(4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione
PubChem CID134140387
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione
SMILESC=C[C@]1(C)CCC2=C(C1)C(=O)C[C@H]1C(CO)=CC(=O)[C@@H](O)[C@]21C
InChIInChI=1S/C19H24O4/c1-4-18(2)6-5-13-12(9-18)15(21)8-14-11(10-20)7-16(22)17(23)19(13,14)3/h4,7,14,17,20,23H,1,5-6,8-10H2,2-3H3/t14-,17+,18+,19+/m0/s1
InChIKeyNFZRXQHLYHVCAL-JEDBISTDSA-N
XLogP2.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione?
The IUPAC name of (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione (CID 134140387) is (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione.
What is the SMILES notation for (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione?
The canonical SMILES for (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione is C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@H]1C(CO)=CC(=O)[C@@H](O)[C@]21C.
What is the InChIKey of (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione?
The InChIKey is NFZRXQHLYHVCAL-JEDBISTDSA-N. The full InChI is InChI=1S/C19H24O4/c1-4-18(2)6-5-13-12(9-18)15(21)8-14-11(10-20)7-16(22)17(23)19(13,14)3/h4,7,14,17,20,23H,1,5-6,8-10H2,2-3H3/t14-,17+,18+,19+/m0/s1.
What are the key properties of (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione?
(4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione has a molecular weight of 316.40 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione is sourced from PubChem (CID 134140387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).