benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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

C39H56O6 — CID 144917844

About benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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

benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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 144917844) has the molecular formula C39H56O6 and a molecular weight of 620.87 g/mol. Its IUPAC name is benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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: benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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: 144917844
• Molecular Formula: C39H56O6
• Molecular Weight: 620.87 g/mol
• Exact Mass: 620.41
• IUPAC Name: benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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(=O)OCC1(C2CC[C@]3(C(=O)OCc4ccccc4)CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@@H](O)C(C)(C)C6CC[C@]54C)C23)CO1
• InChI: InChI=1S/C39H56O6/c1-25(40)44-23-39(24-45-39)28-14-19-38(33(42)43-22-26-10-8-7-9-11-26)21-20-36(5)27(32(28)38)12-13-30-35(4)17-16-31(41)34(2,3)29(35)15-18-37(30,36)6/h7-11,27-32,41H,12-24H2,1-6H3/t27?,28?,29?,30?,31-,32?,35+,36-,37-,38+,39?/m1/s1
• InChIKey: VVADKXQNCHFOLQ-LIRBSMMISA-N
• XLogP: 7.50
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.87
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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 benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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 144917844) is benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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 benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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 benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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(=O)OCC1(C2CC[C@]3(C(=O)OCc4ccccc4)CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@@H](O)C(C)(C)C6CC[C@]54C)C23)CO1.

What is the InChIKey of benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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 VVADKXQNCHFOLQ-LIRBSMMISA-N. The full InChI is InChI=1S/C39H56O6/c1-25(40)44-23-39(24-45-39)28-14-19-38(33(42)43-22-26-10-8-7-9-11-26)21-20-36(5)27(32(28)38)12-13-30-35(4)17-16-31(41)34(2,3)29(35)15-18-37(30,36)6/h7-11,27-32,41H,12-24H2,1-6H3/t27?,28?,29?,30?,31-,32?,35+,36-,37-,38+,39?/m1/s1.

What are the key properties of benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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?

benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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 620.87 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-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 144917844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).