acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate

C32H48O9 — CID 11353678

About acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate

acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate (PubChem CID 11353678) has the molecular formula C32H48O9 and a molecular weight of 576.73 g/mol. Its IUPAC name is acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate.

Molecular Properties

• Compound Name: acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
• PubChem CID: 11353678
• Molecular Formula: C32H48O9
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.33
• IUPAC Name: acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
• SMILES: COC(=O)C[C@]1(C(=O)OCOC(C)=O)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O
• InChI: InChI=1S/C32H48O9/c1-19(33)39-18-40-27(37)32(17-25(35)38-8)16-15-30(6)21(26(32)36)9-10-23-29(5)13-12-24(41-20(2)34)28(3,4)22(29)11-14-31(23,30)7/h21-24H,9-18H2,1-8H3/t21-,22+,23-,24+,29+,30-,31-,32-/m1/s1
• InChIKey: PMBQJNKTAOXULO-NXIGSXBFSA-N
• XLogP: 5.17
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate?

The IUPAC name of acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate (CID 11353678) is acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate.

What is the SMILES notation for acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate?

The canonical SMILES for acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate is COC(=O)C[C@]1(C(=O)OCOC(C)=O)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O.

What is the InChIKey of acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate?

The InChIKey is PMBQJNKTAOXULO-NXIGSXBFSA-N. The full InChI is InChI=1S/C32H48O9/c1-19(33)39-18-40-27(37)32(17-25(35)38-8)16-15-30(6)21(26(32)36)9-10-23-29(5)13-12-24(41-20(2)34)28(3,4)22(29)11-14-31(23,30)7/h21-24H,9-18H2,1-8H3/t21-,22+,23-,24+,29+,30-,31-,32-/m1/s1.

What are the key properties of acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate?

acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate has a molecular weight of 576.73 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate is sourced from PubChem (CID 11353678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).