(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H44O8 — CID 44715524

IUPAC(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)[C@H]2CCC3=C[C@@](C)([C@@H](O)CO)CC[C@H]3[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1
InChIKeyQWWPCQGHWWNGET-LCVVDEIYSA-N
MW484.63 g/mol
LogP1.10
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 44715524) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID44715524
Molecular FormulaC26H44O8
Molecular Weight484.63 g/mol
Exact Mass484.30
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)[C@H]2CCC3=C[C@@](C)([C@@H](O)CO)CC[C@H]3[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1
InChIKeyQWWPCQGHWWNGET-LCVVDEIYSA-N
XLogP1.10
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 44715524) is (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)[C@H]2CCC3=C[C@@](C)([C@@H](O)CO)CC[C@H]3[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QWWPCQGHWWNGET-LCVVDEIYSA-N. The full InChI is InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 484.63 g/mol, XLogP of 1.10, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 44715524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).