4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid

C43H66N2O5 — CID 130413721

About 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid

4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid (PubChem CID 130413721) has the molecular formula C43H66N2O5 and a molecular weight of 691.01 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid
• PubChem CID: 130413721
• Molecular Formula: C43H66N2O5
• Molecular Weight: 691.01 g/mol
• Exact Mass: 690.50
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid
• SMILES: C=C(C)C1CC[C@]2(NCCN3CCOCC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CCC(C(=O)O)(C(=O)O)CC6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C43H66N2O5/c1-28(2)30-12-19-43(44-22-23-45-24-26-50-27-25-45)21-20-40(6)32(35(30)43)8-9-34-39(5)15-13-31(38(3,4)33(39)14-16-41(34,40)7)29-10-17-42(18-11-29,36(46)47)37(48)49/h10,13,30,32-35,44H,1,8-9,11-12,14-27H2,2-7H3,(H,46,47)(H,48,49)/t30?,32-,33?,34?,35?,39+,40-,41-,43+/m1/s1
• InChIKey: ZSYNNECGSMMNJY-MWKSAAQESA-N
• XLogP: 8.12
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.01
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid (CID 130413721) is 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid is C=C(C)C1CC[C@]2(NCCN3CCOCC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CCC(C(=O)O)(C(=O)O)CC6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid?

The InChIKey is ZSYNNECGSMMNJY-MWKSAAQESA-N. The full InChI is InChI=1S/C43H66N2O5/c1-28(2)30-12-19-43(44-22-23-45-24-26-50-27-25-45)21-20-40(6)32(35(30)43)8-9-34-39(5)15-13-31(38(3,4)33(39)14-16-41(34,40)7)29-10-17-42(18-11-29,36(46)47)37(48)49/h10,13,30,32-35,44H,1,8-9,11-12,14-27H2,2-7H3,(H,46,47)(H,48,49)/t30?,32-,33?,34?,35?,39+,40-,41-,43+/m1/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid?

4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid has a molecular weight of 691.01 g/mol, XLogP of 8.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1,1-dicarboxylic acid is sourced from PubChem (CID 130413721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).