5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane

C44H75NO4S — CID 143669423

About 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane

5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane (PubChem CID 143669423) has the molecular formula C44H75NO4S and a molecular weight of 714.15 g/mol. Its IUPAC name is 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane.

Molecular Properties

• Compound Name: 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane
• PubChem CID: 143669423
• Molecular Formula: C44H75NO4S
• Molecular Weight: 714.15 g/mol
• Exact Mass: 713.54
• IUPAC Name: 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane
• SMILES: C=C(C)C1CC[C@]2(CCN3CCSCC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12.CC
• InChI: InChI=1S/C42H69NO4S.C2H6/c1-28(2)29-12-17-42(20-21-43-22-24-48-25-23-43)19-18-40(8)30(36(29)42)10-11-32-39(7)15-14-33(38(5,6)31(39)13-16-41(32,40)9)47-35(46)27-37(3,4)26-34(44)45;1-2/h29-33,36H,1,10-27H2,2-9H3,(H,44,45);1-2H3/t29?,30-,31?,32?,33?,36?,39+,40-,41-,42-;/m1./s1
• InChIKey: DQWKYLKYZYATLY-XWZQMMOZSA-N
• XLogP: 10.91
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.15
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane?

The IUPAC name of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane (CID 143669423) is 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane.

What is the SMILES notation for 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane?

The canonical SMILES for 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane is C=C(C)C1CC[C@]2(CCN3CCSCC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12.CC.

What is the InChIKey of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane?

The InChIKey is DQWKYLKYZYATLY-XWZQMMOZSA-N. The full InChI is InChI=1S/C42H69NO4S.C2H6/c1-28(2)29-12-17-42(20-21-43-22-24-48-25-23-43)19-18-40(8)30(36(29)42)10-11-32-39(7)15-14-33(38(5,6)31(39)13-16-41(32,40)9)47-35(46)27-37(3,4)26-34(44)45;1-2/h29-33,36H,1,10-27H2,2-9H3,(H,44,45);1-2H3/t29?,30-,31?,32?,33?,36?,39+,40-,41-,42-;/m1./s1.

What are the key properties of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane?

5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane has a molecular weight of 714.15 g/mol, XLogP of 10.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane is sourced from PubChem (CID 143669423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).