(2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C35H58O10 — CID 163054518

About (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163054518) has the molecular formula C35H58O10 and a molecular weight of 638.84 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163054518
• Molecular Formula: C35H58O10
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.40
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1(C)CC[C@@]2(O)[C@H](C1)C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
• InChI: InChI=1S/C35H58O10/c1-30(2)11-12-35(43)19(13-30)18-7-8-23-31(3)14-20(38)28(45-29-27(42)26(41)25(40)21(16-36)44-29)32(4,17-37)22(31)9-10-33(23,5)34(18,6)15-24(35)39/h7,19-29,36-43H,8-17H2,1-6H3/t19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,31+,32+,33-,34-,35-/m1/s1
• InChIKey: KGZFFIGJCYCWIV-UUEWMFGISA-N
• XLogP: 1.63
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163054518) is (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)CC[C@@]2(O)[C@H](C1)C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is KGZFFIGJCYCWIV-UUEWMFGISA-N. The full InChI is InChI=1S/C35H58O10/c1-30(2)11-12-35(43)19(13-30)18-7-8-23-31(3)14-20(38)28(45-29-27(42)26(41)25(40)21(16-36)44-29)32(4,17-37)22(31)9-10-33(23,5)34(18,6)15-24(35)39/h7,19-29,36-43H,8-17H2,1-6H3/t19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,31+,32+,33-,34-,35-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 638.84 g/mol, XLogP of 1.63, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,4aR,6aR,6bS,8S,8aR,12aR,14aR,14bR)-2,8,8a-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163054518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).