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

C32H46O9 — CID 10144719

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

acetyloxymethyl (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate (PubChem CID 10144719) has the molecular formula C32H46O9 and a molecular weight of 574.71 g/mol. Its IUPAC name is acetyloxymethyl (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate.

Molecular Properties

• Compound Name: acetyloxymethyl (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate
• PubChem CID: 10144719
• Molecular Formula: C32H46O9
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.31
• IUPAC Name: acetyloxymethyl (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate
• SMILES: CC(=O)OCOC(=O)[C@]1(COC(C)=O)CC[C@]2(C)C(=CCC3[C@@]4(C)CCC(OC(C)=O)C(C)(C)C4CC[C@]32C)C1=O
• InChI: InChI=1S/C32H46O9/c1-19(33)38-17-32(27(37)40-18-39-20(2)34)16-15-30(7)22(26(32)36)9-10-24-29(6)13-12-25(41-21(3)35)28(4,5)23(29)11-14-31(24,30)8/h9,23-25H,10-18H2,1-8H3/t23?,24?,25?,29-,30+,31+,32-/m0/s1
• InChIKey: WUKHLODVLHHPQE-YDXNKCEPSA-N
• XLogP: 5.09
• 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	574.71
LogP ≤ 5	5.09
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 (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate?

The IUPAC name of acetyloxymethyl (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate (CID 10144719) is acetyloxymethyl (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate.

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

The canonical SMILES for acetyloxymethyl (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate is CC(=O)OCOC(=O)[C@]1(COC(C)=O)CC[C@]2(C)C(=CCC3[C@@]4(C)CCC(OC(C)=O)C(C)(C)C4CC[C@]32C)C1=O.

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

The InChIKey is WUKHLODVLHHPQE-YDXNKCEPSA-N. The full InChI is InChI=1S/C32H46O9/c1-19(33)38-17-32(27(37)40-18-39-20(2)34)16-15-30(7)22(26(32)36)9-10-24-29(6)13-12-25(41-21(3)35)28(4,5)23(29)11-14-31(24,30)8/h9,23-25H,10-18H2,1-8H3/t23?,24?,25?,29-,30+,31+,32-/m0/s1.

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

acetyloxymethyl (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate has a molecular weight of 574.71 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate is sourced from PubChem (CID 10144719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).