(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H44O9 — CID 162901040

About (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162901040) has the molecular formula C26H44O9 and a molecular weight of 500.63 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162901040
• Molecular Formula: C26H44O9
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.30
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C(O)/C=C(\CO)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C26H44O9/c1-14-5-7-17-16(25(2,3)33)9-10-26(17,4)20(29)11-15(12-27)6-8-18(14)34-24-23(32)22(31)21(30)19(13-28)35-24/h11,16-24,27-33H,1,5-10,12-13H2,2-4H3/b15-11-/t16-,17+,18-,19-,20?,21-,22+,23-,24-,26+/m1/s1
• InChIKey: ZWKMGRHUOROWGL-ZMJBURKISA-N
• XLogP: 0.38
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162901040) is (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C(O)/C=C(\CO)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-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZWKMGRHUOROWGL-ZMJBURKISA-N. The full InChI is InChI=1S/C26H44O9/c1-14-5-7-17-16(25(2,3)33)9-10-26(17,4)20(29)11-15(12-27)6-8-18(14)34-24-23(32)22(31)21(30)19(13-28)35-24/h11,16-24,27-33H,1,5-10,12-13H2,2-4H3/b15-11-/t16-,17+,18-,19-,20?,21-,22+,23-,24-,26+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 500.63 g/mol, XLogP of 0.38, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162901040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).