(3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H48O9 — CID 162817258

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

(3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162817258) has the molecular formula C28H48O9 and a molecular weight of 528.68 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162817258
• Molecular Formula: C28H48O9
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.33
• IUPAC Name: (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C1CC[C@@]2(C)[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](O)/C=C(\CO)CC[C@H]1COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C28H48O9/c1-16-8-10-27(4)20(26(2,3)35)9-11-28(27,5)21(31)12-17(13-29)6-7-18(16)15-36-25-24(34)23(33)22(32)19(14-30)37-25/h12,18-25,29-35H,1,6-11,13-15H2,2-5H3/b17-12-/t18-,19+,20-,21-,22+,23-,24+,25?,27-,28+/m0/s1
• InChIKey: FTGMZEJCVXCZJJ-MAMHPLCBSA-N
• XLogP: 1.02
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	1.02
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 (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162817258) is (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C1CC[C@@]2(C)[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](O)/C=C(\CO)CC[C@H]1COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is FTGMZEJCVXCZJJ-MAMHPLCBSA-N. The full InChI is InChI=1S/C28H48O9/c1-16-8-10-27(4)20(26(2,3)35)9-11-28(27,5)21(31)12-17(13-29)6-7-18(16)15-36-25-24(34)23(33)22(32)19(14-30)37-25/h12,18-25,29-35H,1,6-11,13-15H2,2-5H3/b17-12-/t18-,19+,20-,21-,22+,23-,24+,25?,27-,28+/m0/s1.

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

(3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 528.68 g/mol, XLogP of 1.02, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162817258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).