2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate

C38H58O7 — CID 91276936

About 2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate

2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 91276936) has the molecular formula C38H58O7 and a molecular weight of 626.88 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 91276936
• Molecular Formula: C38H58O7
• Molecular Weight: 626.88 g/mol
• Exact Mass: 626.42
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
• SMILES: CC(=O)OC1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C(=O)OCOC(=O)C(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C38H58O7/c1-22(2)29-25(40)20-38(32(42)44-21-43-31(41)33(4,5)6)19-18-36(10)24(30(29)38)12-13-27-35(9)16-15-28(45-23(3)39)34(7,8)26(35)14-17-37(27,36)11/h22,24,26-28H,12-21H2,1-11H3/t24-,26+,27-,28?,35+,36-,37-,38-/m1/s1
• InChIKey: XQYIZDBKVQKQJA-NHNAJJIGSA-N
• XLogP: 7.99
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.88
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate (CID 91276936) is 2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate.

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

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate is CC(=O)OC1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C(=O)OCOC(=O)C(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

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

The InChIKey is XQYIZDBKVQKQJA-NHNAJJIGSA-N. The full InChI is InChI=1S/C38H58O7/c1-22(2)29-25(40)20-38(32(42)44-21-43-31(41)33(4,5)6)19-18-36(10)24(30(29)38)12-13-27-35(9)16-15-28(45-23(3)39)34(7,8)26(35)14-17-37(27,36)11/h22,24,26-28H,12-21H2,1-11H3/t24-,26+,27-,28?,35+,36-,37-,38-/m1/s1.

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

2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 626.88 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 91276936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).