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

C42H72O14 — CID 162847580

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

(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,1,4a,10a,10b-pentamethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162847580) has the molecular formula C42H72O14 and a molecular weight of 801.02 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,1,4a,10a,10b-pentamethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,1,4a,10a,10b-pentamethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162847580
• Molecular Formula: C42H72O14
• Molecular Weight: 801.02 g/mol
• Exact Mass: 800.49
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,1,4a,10a,10b-pentamethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C/C(=C/CC[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@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@H]1O)CO
• InChI: InChI=1S/C42H72O14/c1-22(18-43)8-7-13-42(21-46)17-16-40(5)23(35(42)52)9-10-27-39(4)14-12-28(38(2,3)26(39)11-15-41(27,40)6)55-37-34(32(50)30(48)25(20-45)54-37)56-36-33(51)31(49)29(47)24(19-44)53-36/h8,23-37,43-52H,7,9-21H2,1-6H3/b22-8-/t23-,24-,25-,26+,27-,28+,29+,30-,31+,32+,33-,34+,35-,36+,37-,39+,40-,41-,42-/m1/s1
• InChIKey: MMHOGCZZCGCJMX-XMSFWKRVSA-N
• XLogP: 1.12
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.02
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,1,4a,10a,10b-pentamethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162847580) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,1,4a,10a,10b-pentamethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

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

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

The InChIKey is MMHOGCZZCGCJMX-XMSFWKRVSA-N. The full InChI is InChI=1S/C42H72O14/c1-22(18-43)8-7-13-42(21-46)17-16-40(5)23(35(42)52)9-10-27-39(4)14-12-28(38(2,3)26(39)11-15-41(27,40)6)55-37-34(32(50)30(48)25(20-45)54-37)56-36-33(51)31(49)29(47)24(19-44)53-36/h8,23-37,43-52H,7,9-21H2,1-6H3/b22-8-/t23-,24-,25-,26+,27-,28+,29+,30-,31+,32+,33-,34+,35-,36+,37-,39+,40-,41-,42-/m1/s1.

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

(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,1,4a,10a,10b-pentamethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 801.02 g/mol, XLogP of 1.12, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,1,4a,10a,10b-pentamethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162847580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).