(4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one

C19H26O4 — CID 132525351

IUPAC(4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one
SMILESC=C[C@]1(C)CCC2=C(C1)[C@H](O)C[C@H]1C(CO)=CC(=O)[C@@H](O)[C@]21C
InChIInChI=1S/C19H26O4/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/h4,7,14-15,17,20-21,23H,1,5-6,8-10H2,2-3H3/t14-,15+,17+,18+,19+/m0/s1
InChIKeyBUUHDERFHDMSIH-ZPKKHLQPSA-N
MW318.41 g/mol
LogP1.91
Rot. Bonds2

About (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one

(4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one (PubChem CID 132525351) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one.

Molecular Properties

Compound Name(4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one
PubChem CID132525351
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one
SMILESC=C[C@]1(C)CCC2=C(C1)[C@H](O)C[C@H]1C(CO)=CC(=O)[C@@H](O)[C@]21C
InChIInChI=1S/C19H26O4/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/h4,7,14-15,17,20-21,23H,1,5-6,8-10H2,2-3H3/t14-,15+,17+,18+,19+/m0/s1
InChIKeyBUUHDERFHDMSIH-ZPKKHLQPSA-N
XLogP1.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one?
The IUPAC name of (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one (CID 132525351) is (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one.
What is the SMILES notation for (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one?
The canonical SMILES for (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one is C=C[C@]1(C)CCC2=C(C1)[C@H](O)C[C@H]1C(CO)=CC(=O)[C@@H](O)[C@]21C.
What is the InChIKey of (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one?
The InChIKey is BUUHDERFHDMSIH-ZPKKHLQPSA-N. The full InChI is InChI=1S/C19H26O4/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/h4,7,14-15,17,20-21,23H,1,5-6,8-10H2,2-3H3/t14-,15+,17+,18+,19+/m0/s1.
What are the key properties of (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one?
(4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one has a molecular weight of 318.41 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one is sourced from PubChem (CID 132525351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).