[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C48H78O19 — CID 162972265

About [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162972265) has the molecular formula C48H78O19 and a molecular weight of 959.13 g/mol. Its IUPAC name is [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162972265
• Molecular Formula: C48H78O19
• Molecular Weight: 959.13 g/mol
• Exact Mass: 958.51
• IUPAC Name: [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(CO)[C@@H](O)C(O)[C@@H]6O[C@@H]6OC(CO)[C@@H](O)C(O)[C@@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,23-41,49-60H,8-21H2,1-6H3/t23?,24?,25?,26?,27?,28?,29-,30+,31+,32+,33?,34?,35?,36-,37-,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
• InChIKey: GOIICROVOYDKKG-XDYJAZRDSA-N
• XLogP: -0.89
• TPSA: 315.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.13
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

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,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162972265) is [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(CO)[C@@H](O)C(O)[C@@H]6O[C@@H]6OC(CO)[C@@H](O)C(O)[C@@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1.

What is the InChIKey of [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is GOIICROVOYDKKG-XDYJAZRDSA-N. The full InChI is InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,23-41,49-60H,8-21H2,1-6H3/t23?,24?,25?,26?,27?,28?,29-,30+,31+,32+,33?,34?,35?,36-,37-,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1.

What are the key properties of [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 959.13 g/mol, XLogP of -0.89, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162972265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).