(2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol

C26H40O6 — CID 137331955

IUPAC(2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)CO[C@@H]2OC(CO)=C[C@@H](O)[C@@H]2O)C1
InChIInChI=1S/C26H40O6/c1-5-24(2)10-8-18-16(13-24)6-7-20-25(18,3)11-9-21(29)26(20,4)15-31-23-22(30)19(28)12-17(14-27)32-23/h5-6,12,18-23,27-30H,1,7-11,13-15H2,2-4H3/t18-,19+,20+,21-,22-,23+,24-,25+,26+/m0/s1
InChIKeyPAGQFYCYYWKWOO-ZLCNAFIYSA-N
MW448.60 g/mol
LogP3.06
Rot. Bonds5

About (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol

(2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol (PubChem CID 137331955) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
PubChem CID137331955
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)CO[C@@H]2OC(CO)=C[C@@H](O)[C@@H]2O)C1
InChIInChI=1S/C26H40O6/c1-5-24(2)10-8-18-16(13-24)6-7-20-25(18,3)11-9-21(29)26(20,4)15-31-23-22(30)19(28)12-17(14-27)32-23/h5-6,12,18-23,27-30H,1,7-11,13-15H2,2-4H3/t18-,19+,20+,21-,22-,23+,24-,25+,26+/m0/s1
InChIKeyPAGQFYCYYWKWOO-ZLCNAFIYSA-N
XLogP3.06
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol (CID 137331955) is (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol is C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)CO[C@@H]2OC(CO)=C[C@@H](O)[C@@H]2O)C1.
What is the InChIKey of (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
The InChIKey is PAGQFYCYYWKWOO-ZLCNAFIYSA-N. The full InChI is InChI=1S/C26H40O6/c1-5-24(2)10-8-18-16(13-24)6-7-20-25(18,3)11-9-21(29)26(20,4)15-31-23-22(30)19(28)12-17(14-27)32-23/h5-6,12,18-23,27-30H,1,7-11,13-15H2,2-4H3/t18-,19+,20+,21-,22-,23+,24-,25+,26+/m0/s1.
What are the key properties of (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
(2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol has a molecular weight of 448.60 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol is sourced from PubChem (CID 137331955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).