[(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C46H70O12 — CID 70070669

About [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 70070669) has the molecular formula C46H70O12 and a molecular weight of 815.05 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 70070669
• Molecular Formula: C46H70O12
• Molecular Weight: 815.05 g/mol
• Exact Mass: 814.49
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H70O12/c1-25(2)31-15-20-46(24-53-27(4)48)22-21-44(11)32(37(31)46)13-14-35-43(10)18-17-36(42(8,9)34(43)16-19-45(35,44)12)58-41-40(56-30(7)51)39(55-29(6)50)38(54-28(5)49)33(57-41)23-52-26(3)47/h31-41H,1,13-24H2,2-12H3/t31-,32+,33+,34-,35?,36+,37+,38+,39-,40+,41-,43-,44+,45+,46+/m0/s1
• InChIKey: QHDZKWWYQVOFJK-IXHVSKBTSA-N
• XLogP: 7.68
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.05
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 70070669) is [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is QHDZKWWYQVOFJK-IXHVSKBTSA-N. The full InChI is InChI=1S/C46H70O12/c1-25(2)31-15-20-46(24-53-27(4)48)22-21-44(11)32(37(31)46)13-14-35-43(10)18-17-36(42(8,9)34(43)16-19-45(35,44)12)58-41-40(56-30(7)51)39(55-29(6)50)38(54-28(5)49)33(57-41)23-52-26(3)47/h31-41H,1,13-24H2,2-12H3/t31-,32+,33+,34-,35?,36+,37+,38+,39-,40+,41-,43-,44+,45+,46+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 815.05 g/mol, XLogP of 7.68, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 70070669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).