2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(1-hydroxypropan-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

C36H60O6 — CID 10145107

About 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(1-hydroxypropan-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-hydroxy-1-(1-hydroxypropan-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 10145107) has the molecular formula C36H60O6 and a molecular weight of 588.87 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(1-hydroxypropan-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-hydroxy-1-(1-hydroxypropan-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: 10145107
• Molecular Formula: C36H60O6
• Molecular Weight: 588.87 g/mol
• Exact Mass: 588.44
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(1-hydroxypropan-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(CO)C1CC[C@]2(C(=O)OCOC(=O)C(C)(C)C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C36H60O6/c1-22(20-37)23-12-17-36(30(40)42-21-41-29(39)31(2,3)4)19-18-34(8)24(28(23)36)10-11-26-33(7)15-14-27(38)32(5,6)25(33)13-16-35(26,34)9/h22-28,37-38H,10-21H2,1-9H3/t22?,23?,24?,25?,26?,27-,28?,33-,34+,35+,36-/m0/s1
• InChIKey: KSTHQOYPFRYZEC-DAVJEEQWSA-N
• XLogP: 7.15
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.87
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-1-(1-hydroxypropan-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-hydroxy-1-(1-hydroxypropan-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 10145107) is 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(1-hydroxypropan-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-hydroxy-1-(1-hydroxypropan-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-hydroxy-1-(1-hydroxypropan-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(CO)C1CC[C@]2(C(=O)OCOC(=O)C(C)(C)C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(1-hydroxypropan-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 KSTHQOYPFRYZEC-DAVJEEQWSA-N. The full InChI is InChI=1S/C36H60O6/c1-22(20-37)23-12-17-36(30(40)42-21-41-29(39)31(2,3)4)19-18-34(8)24(28(23)36)10-11-26-33(7)15-14-27(38)32(5,6)25(33)13-16-35(26,34)9/h22-28,37-38H,10-21H2,1-9H3/t22?,23?,24?,25?,26?,27-,28?,33-,34+,35+,36-/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(1-hydroxypropan-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-hydroxy-1-(1-hydroxypropan-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 588.87 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(1-hydroxypropan-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 10145107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).