2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C48H80O10 — CID 10234442

About 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 10234442) has the molecular formula C48H80O10 and a molecular weight of 817.16 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 10234442
• Molecular Formula: C48H80O10
• Molecular Weight: 817.16 g/mol
• Exact Mass: 816.58
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: CC(COCOC(=O)C(C)(C)C)C1CC[C@]2(C(=O)OCOC(=O)C(C)(C)C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OCOC(=O)C(C)(C)C)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C48H80O10/c1-30(26-53-27-55-37(49)41(2,3)4)31-18-23-48(40(52)58-29-57-39(51)43(8,9)10)25-24-46(14)32(36(31)48)16-17-34-45(13)21-20-35(54-28-56-38(50)42(5,6)7)44(11,12)33(45)19-22-47(34,46)15/h30-36H,16-29H2,1-15H3/t30?,31?,32?,33?,34?,35-,36?,45-,46+,47+,48-/m0/s1
• InChIKey: YCXVQBDNRCTBHF-GJHVJKKRSA-N
• XLogP: 10.29
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.16
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 10234442) is 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is CC(COCOC(=O)C(C)(C)C)C1CC[C@]2(C(=O)OCOC(=O)C(C)(C)C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OCOC(=O)C(C)(C)C)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is YCXVQBDNRCTBHF-GJHVJKKRSA-N. The full InChI is InChI=1S/C48H80O10/c1-30(26-53-27-55-37(49)41(2,3)4)31-18-23-48(40(52)58-29-57-39(51)43(8,9)10)25-24-46(14)32(36(31)48)16-17-34-45(13)21-20-35(54-28-56-38(50)42(5,6)7)44(11,12)33(45)19-22-47(34,46)15/h30-36H,16-29H2,1-15H3/t30?,31?,32?,33?,34?,35-,36?,45-,46+,47+,48-/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 817.16 g/mol, XLogP of 10.29, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-(2,2-dimethylpropanoyloxymethoxy)-1-[1-(2,2-dimethylpropanoyloxymethoxy)propan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 10234442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).