4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C50H67NO6 — CID 123562011

About 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 123562011) has the molecular formula C50H67NO6 and a molecular weight of 778.09 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 123562011
• Molecular Formula: C50H67NO6
• Molecular Weight: 778.09 g/mol
• Exact Mass: 777.50
• IUPAC Name: 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(COCCN1CCOCC1)C1CCC2(C(=O)OCc3ccccc3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C50H67NO6/c1-34(32-56-31-28-51-26-29-55-30-27-51)38-18-23-50(45(54)57-33-35-10-8-7-9-11-35)25-24-48(5)40(43(38)50)16-17-42-47(4)21-19-39(36-12-14-37(15-13-36)44(52)53)46(2,3)41(47)20-22-49(42,48)6/h7-15,19,38,40-43H,1,16-18,20-33H2,2-6H3,(H,52,53)
• InChIKey: ZNMGPJTXBQOJDJ-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.09
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 123562011) is 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(COCCN1CCOCC1)C1CCC2(C(=O)OCc3ccccc3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is ZNMGPJTXBQOJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H67NO6/c1-34(32-56-31-28-51-26-29-55-30-27-51)38-18-23-50(45(54)57-33-35-10-8-7-9-11-35)25-24-48(5)40(43(38)50)16-17-42-47(4)21-19-39(36-12-14-37(15-13-36)44(52)53)46(2,3)41(47)20-22-49(42,48)6/h7-15,19,38,40-43H,1,16-18,20-33H2,2-6H3,(H,52,53).

What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 778.09 g/mol, XLogP of 10.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 123562011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).