(2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol

C42H68O13 — CID 125463355

About (2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol

(2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol (PubChem CID 125463355) has the molecular formula C42H68O13 and a molecular weight of 780.99 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol
• PubChem CID: 125463355
• Molecular Formula: C42H68O13
• Molecular Weight: 780.99 g/mol
• Exact Mass: 780.47
• IUPAC Name: (2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol
• SMILES: CC1(C)CC[C@]2(CO)C(=C3C=C[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](O)[C@@H](O)[C@@H](O[C@H]7C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O)C1
• InChI: InChI=1S/C42H68O13/c1-37(2)13-14-42(20-45)23(16-37)22-7-8-26-38(3)11-10-28(39(4,19-44)25(38)9-12-40(26,5)41(22,6)17-27(42)46)54-36-33(51)34(32(50)35(52)55-36)53-24-15-21(18-43)29(47)31(49)30(24)48/h7-8,21,24-36,43-52H,9-20H2,1-6H3/t21-,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,38+,39+,40-,41-,42-/m0/s1
• InChIKey: BABOTIPYYYYAPU-WMZRHCAESA-N
• XLogP: 1.27
• TPSA: 229.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.99
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol (CID 125463355) is (2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol.

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

The canonical SMILES for (2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol is CC1(C)CC[C@]2(CO)C(=C3C=C[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](O)[C@@H](O)[C@@H](O[C@H]7C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O)C1.

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

The InChIKey is BABOTIPYYYYAPU-WMZRHCAESA-N. The full InChI is InChI=1S/C42H68O13/c1-37(2)13-14-42(20-45)23(16-37)22-7-8-26-38(3)11-10-28(39(4,19-44)25(38)9-12-40(26,5)41(22,6)17-27(42)46)54-36-33(51)34(32(50)35(52)55-36)53-24-15-21(18-43)29(47)31(49)30(24)48/h7-8,21,24-36,43-52H,9-20H2,1-6H3/t21-,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,38+,39+,40-,41-,42-/m0/s1.

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

(2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol has a molecular weight of 780.99 g/mol, XLogP of 1.27, 7 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6S)-6-[[(3R,4S,4aR,6aS,6bR,8S,8aR,14aS,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2,3,5-triol is sourced from PubChem (CID 125463355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).