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

C27H46O9 — CID 162817254

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

(3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162817254) has the molecular formula C27H46O9 and a molecular weight of 514.66 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-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,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162817254
• Molecular Formula: C27H46O9
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.31
• IUPAC Name: (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C/C1=C\C[C@H]2[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/C27H46O9/c1-15-5-8-19-18(26(2,3)34)9-10-27(19,4)21(30)11-16(12-28)6-7-17(15)14-35-25-24(33)23(32)22(31)20(13-29)36-25/h5,11,17-25,28-34H,6-10,12-14H2,1-4H3/b15-5+,16-11-/t17-,18-,19+,20-,21+,22-,23+,24-,25?,27+/m1/s1
• InChIKey: AQNPUNCGNBFMBN-PYTOJNKKSA-N
• XLogP: 0.63
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	0.63
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,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-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,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162817254) is (3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-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,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-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,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C/C1=C\C[C@H]2[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,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is AQNPUNCGNBFMBN-PYTOJNKKSA-N. The full InChI is InChI=1S/C27H46O9/c1-15-5-8-19-18(26(2,3)34)9-10-27(19,4)21(30)11-16(12-28)6-7-17(15)14-35-25-24(33)23(32)22(31)20(13-29)36-25/h5,11,17-25,28-34H,6-10,12-14H2,1-4H3/b15-5+,16-11-/t17-,18-,19+,20-,21+,22-,23+,24-,25?,27+/m1/s1.

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

(3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 514.66 g/mol, XLogP of 0.63, 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,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162817254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).