(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

C20H34O4 — CID 163044807

IUPAC(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
SMILESC[C@]1(CO)[C@@H]2CCC3=C[C@@](C)([C@@H](O)CO)CC[C@@H]3[C@]2(C)CC[C@H]1O
InChIInChI=1S/C20H34O4/c1-18(17(24)11-21)8-6-14-13(10-18)4-5-15-19(14,2)9-7-16(23)20(15,3)12-22/h10,14-17,21-24H,4-9,11-12H2,1-3H3/t14-,15+,16+,17-,18-,19-,20-/m0/s1
InChIKeyMXHRQWXLVXRIMG-JZEPMIPJSA-N
MW338.49 g/mol
LogP2.25
Rot. Bonds3

About (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

(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 (PubChem CID 163044807) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163044807
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(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
SMILESC[C@]1(CO)[C@@H]2CCC3=C[C@@](C)([C@@H](O)CO)CC[C@@H]3[C@]2(C)CC[C@H]1O
InChIInChI=1S/C20H34O4/c1-18(17(24)11-21)8-6-14-13(10-18)4-5-15-19(14,2)9-7-16(23)20(15,3)12-22/h10,14-17,21-24H,4-9,11-12H2,1-3H3/t14-,15+,16+,17-,18-,19-,20-/m0/s1
InChIKeyMXHRQWXLVXRIMG-JZEPMIPJSA-N
XLogP2.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(CO)[C@@H]2CCC3=C[C@@](C)([C@@H](O)CO)CC[C@@H]3[C@]2(C)CC[C@H]1O.
What is the InChIKey of (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?
The InChIKey is MXHRQWXLVXRIMG-JZEPMIPJSA-N. The full InChI is InChI=1S/C20H34O4/c1-18(17(24)11-21)8-6-14-13(10-18)4-5-15-19(14,2)9-7-16(23)20(15,3)12-22/h10,14-17,21-24H,4-9,11-12H2,1-3H3/t14-,15+,16+,17-,18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 338.49 g/mol, XLogP of 2.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163044807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).