[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate

C48H78N2O7 — CID 118042125

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate (PubChem CID 118042125) has the molecular formula C48H78N2O7 and a molecular weight of 795.16 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate
• PubChem CID: 118042125
• Molecular Formula: C48H78N2O7
• Molecular Weight: 795.16 g/mol
• Exact Mass: 794.58
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate
• SMILES: CC(C)(CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C6(C)CC6)CC[C@]5(C(=O)N5CCC(OCCN6CCOCC6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)OC=O
• InChI: InChI=1S/C48H78N2O7/c1-42(2,56-32-51)31-39(52)57-38-13-16-45(6)36(43(38,3)4)12-17-47(8)37(45)10-9-35-40-34(44(5)19-20-44)11-18-48(40,22-21-46(35,47)7)41(53)50-23-14-33(15-24-50)55-30-27-49-25-28-54-29-26-49/h32-38,40H,9-31H2,1-8H3/t34-,35-,36+,37-,38+,40-,45+,46-,47-,48+/m1/s1
• InChIKey: OWTNUUYHRCFUTA-RTIFVPDZSA-N
• XLogP: 8.46
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.16
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate (CID 118042125) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate is CC(C)(CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C6(C)CC6)CC[C@]5(C(=O)N5CCC(OCCN6CCOCC6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)OC=O.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate?

The InChIKey is OWTNUUYHRCFUTA-RTIFVPDZSA-N. The full InChI is InChI=1S/C48H78N2O7/c1-42(2,56-32-51)31-39(52)57-38-13-16-45(6)36(43(38,3)4)12-17-47(8)37(45)10-9-35-40-34(44(5)19-20-44)11-18-48(40,22-21-46(35,47)7)41(53)50-23-14-33(15-24-50)55-30-27-49-25-28-54-29-26-49/h32-38,40H,9-31H2,1-8H3/t34-,35-,36+,37-,38+,40-,45+,46-,47-,48+/m1/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate?

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate has a molecular weight of 795.16 g/mol, XLogP of 8.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethoxy)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-formyloxy-3-methylbutanoate is sourced from PubChem (CID 118042125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).