(2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C42H72O15 — CID 172878696

About (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 172878696) has the molecular formula C42H72O15 and a molecular weight of 817.02 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 172878696
• Molecular Formula: C42H72O15
• Molecular Weight: 817.02 g/mol
• Exact Mass: 816.49
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(=CCC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4CC[C@]32C)[C@H]1O)CO
• InChI: InChI=1S/C42H72O15/c1-22(17-43)7-6-12-42(20-46)16-15-40(4)23(35(42)53)8-9-27-38(2)13-11-28(57-37-34(52)32(50)30(48)25(19-45)56-37)39(3,26(38)10-14-41(27,40)5)21-54-36-33(51)31(49)29(47)24(18-44)55-36/h7,23-37,43-53H,6,8-21H2,1-5H3/t23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-/m1/s1
• InChIKey: BHXUCTIENIBOPM-TVJWJUAASA-N
• XLogP: 0.10
• TPSA: 259.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.02
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 172878696) is (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(=CCC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4CC[C@]32C)[C@H]1O)CO.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is BHXUCTIENIBOPM-TVJWJUAASA-N. The full InChI is InChI=1S/C42H72O15/c1-22(17-43)7-6-12-42(20-46)16-15-40(4)23(35(42)53)8-9-27-38(2)13-11-28(57-37-34(52)32(50)30(48)25(19-45)56-37)39(3,26(38)10-14-41(27,40)5)21-54-36-33(51)31(49)29(47)24(18-44)55-36/h7,23-37,43-53H,6,8-21H2,1-5H3/t23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 817.02 g/mol, XLogP of 0.10, 12 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 172878696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).