(3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol

C20H32O3 — CID 11522629

IUPAC(3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol
SMILESC=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2[C@H](O)C1
InChIInChI=1S/C20H32O3/c1-6-19(4)9-12-7-8-15-18(2,3)10-14(22)17(23)20(15,5)16(12)13(21)11-19/h6,9,13-17,21-23H,1,7-8,10-11H2,2-5H3/t13-,14+,15+,16-,17+,19-,20+/m1/s1
InChIKeyJEXXIARQVKWIJS-ILNMQHDMSA-N
MW320.47 g/mol
LogP3.05
Rot. Bonds1

About (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol

(3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol (PubChem CID 11522629) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol
PubChem CID11522629
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol
SMILESC=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2[C@H](O)C1
InChIInChI=1S/C20H32O3/c1-6-19(4)9-12-7-8-15-18(2,3)10-14(22)17(23)20(15,5)16(12)13(21)11-19/h6,9,13-17,21-23H,1,7-8,10-11H2,2-5H3/t13-,14+,15+,16-,17+,19-,20+/m1/s1
InChIKeyJEXXIARQVKWIJS-ILNMQHDMSA-N
XLogP3.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol?
The IUPAC name of (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol (CID 11522629) is (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol.
What is the SMILES notation for (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol?
The canonical SMILES for (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol is C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2[C@H](O)C1.
What is the InChIKey of (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol?
The InChIKey is JEXXIARQVKWIJS-ILNMQHDMSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-19(4)9-12-7-8-15-18(2,3)10-14(22)17(23)20(15,5)16(12)13(21)11-19/h6,9,13-17,21-23H,1,7-8,10-11H2,2-5H3/t13-,14+,15+,16-,17+,19-,20+/m1/s1.
What are the key properties of (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol?
(3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol has a molecular weight of 320.47 g/mol, XLogP of 3.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol is sourced from PubChem (CID 11522629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).