oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C39H60O7 — CID 53304220

About oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 53304220) has the molecular formula C39H60O7 and a molecular weight of 640.90 g/mol. Its IUPAC name is oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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: oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 53304220
• Molecular Formula: C39H60O7
• Molecular Weight: 640.90 g/mol
• Exact Mass: 640.43
• IUPAC Name: oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCC3CCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C39H60O7/c1-24(2)28-13-18-39(34(42)44-22-27-10-9-21-43-27)20-19-37(7)29(33(28)39)11-12-31-35(5)16-15-32(46-26(4)41)36(6,23-45-25(3)40)30(35)14-17-38(31,37)8/h27-33H,1,9-23H2,2-8H3/t27?,28-,29+,30+,31+,32-,33+,35-,36-,37+,38+,39-/m0/s1
• InChIKey: XSFYZLBAKVRPEY-GSVUHZTDSA-N
• XLogP: 7.84
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.90
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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 oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 53304220) is oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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 oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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 oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OCC3CCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is XSFYZLBAKVRPEY-GSVUHZTDSA-N. The full InChI is InChI=1S/C39H60O7/c1-24(2)28-13-18-39(34(42)44-22-27-10-9-21-43-27)20-19-37(7)29(33(28)39)11-12-31-35(5)16-15-32(46-26(4)41)36(6,23-45-25(3)40)30(35)14-17-38(31,37)8/h27-33H,1,9-23H2,2-8H3/t27?,28-,29+,30+,31+,32-,33+,35-,36-,37+,38+,39-/m0/s1.

What are the key properties of oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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 640.90 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-2-ylmethyl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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 53304220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).