2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol

C20H34O5 — CID 71530218

About 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol

2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol (PubChem CID 71530218) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol.

Molecular Properties

• Compound Name: 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol
• PubChem CID: 71530218
• Molecular Formula: C20H34O5
• Molecular Weight: 354.49 g/mol
• Exact Mass: 354.24
• IUPAC Name: 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol
• SMILES: C[C@]1(CO)[C@H]2CC=C3C[C@H](C(O)(CO)CO)CC[C@H]3[C@]2(C)CC[C@H]1O
• InChI: InChI=1S/C20H34O5/c1-18-8-7-17(24)19(2,10-21)16(18)6-3-13-9-14(4-5-15(13)18)20(25,11-22)12-23/h3,14-17,21-25H,4-12H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1
• InChIKey: ZXLKZAPTNGSJET-QKDSSNGWSA-N
• XLogP: 1.22
• TPSA: 101.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.49
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol?

The IUPAC name of 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol (CID 71530218) is 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol.

What is the SMILES notation for 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol?

The canonical SMILES for 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol is C[C@]1(CO)[C@H]2CC=C3C[C@H](C(O)(CO)CO)CC[C@H]3[C@]2(C)CC[C@H]1O.

What is the InChIKey of 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol?

The InChIKey is ZXLKZAPTNGSJET-QKDSSNGWSA-N. The full InChI is InChI=1S/C20H34O5/c1-18-8-7-17(24)19(2,10-21)16(18)6-3-13-9-14(4-5-15(13)18)20(25,11-22)12-23/h3,14-17,21-25H,4-12H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1.

What are the key properties of 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol?

2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol has a molecular weight of 354.49 g/mol, XLogP of 1.22, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol is sourced from PubChem (CID 71530218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).