(2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol

C20H34O4 — CID 154827882

IUPAC(2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@](C)([C@H](O)CO)C=C3[C@H](O)C[C@@H]12
InChIInChI=1S/C20H34O4/c1-18(2)15-9-14(22)12-10-19(3,17(24)11-21)7-5-13(12)20(15,4)8-6-16(18)23/h10,13-17,21-24H,5-9,11H2,1-4H3/t13-,14+,15-,16-,17+,19+,20+/m0/s1
InChIKeyBIPACBIPISLDRK-BDVJJGLGSA-N
MW338.49 g/mol
LogP2.25
Rot. Bonds2

About (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol

(2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol (PubChem CID 154827882) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol.

Molecular Properties

Compound Name(2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
PubChem CID154827882
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@](C)([C@H](O)CO)C=C3[C@H](O)C[C@@H]12
InChIInChI=1S/C20H34O4/c1-18(2)15-9-14(22)12-10-19(3,17(24)11-21)7-5-13(12)20(15,4)8-6-16(18)23/h10,13-17,21-24H,5-9,11H2,1-4H3/t13-,14+,15-,16-,17+,19+,20+/m0/s1
InChIKeyBIPACBIPISLDRK-BDVJJGLGSA-N
XLogP2.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol with MolForge

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Related Compounds

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CID 132961519
(1R)-1-[(2S,4aS,4bS,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 163044807
1-[(2R,4aS,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
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1-[(2S,4bS,8R)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
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(1R)-1-[(2S,4aS,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
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(1S)-1-[(2R,4aS,4bR,6R,8S,8aR)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
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(1S)-1-[(2S,4aR,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
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[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
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2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162881258

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
The IUPAC name of (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol (CID 154827882) is (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol.
What is the SMILES notation for (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
The canonical SMILES for (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@](C)([C@H](O)CO)C=C3[C@H](O)C[C@@H]12.
What is the InChIKey of (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
The InChIKey is BIPACBIPISLDRK-BDVJJGLGSA-N. The full InChI is InChI=1S/C20H34O4/c1-18(2)15-9-14(22)12-10-19(3,17(24)11-21)7-5-13(12)20(15,4)8-6-16(18)23/h10,13-17,21-24H,5-9,11H2,1-4H3/t13-,14+,15-,16-,17+,19+,20+/m0/s1.
What are the key properties of (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
(2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol has a molecular weight of 338.49 g/mol, XLogP of 2.25, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol is sourced from PubChem (CID 154827882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).