tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate

C44H68N2O2S — CID 145082109

About tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate

tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 145082109) has the molecular formula C44H68N2O2S and a molecular weight of 689.11 g/mol. Its IUPAC name is tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 145082109
• Molecular Formula: C44H68N2O2S
• Molecular Weight: 689.11 g/mol
• Exact Mass: 688.50
• IUPAC Name: tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate
• SMILES: CC1C(c2ccc(C(=O)OC(C)(C)C)cc2)=CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(CCNCCN3CCSCC3)CC[C@]21C
• InChI: InChI=1S/C44H68N2O2S/c1-31-34(32-10-12-33(13-11-32)39(47)48-40(2,3)4)16-19-41(5)35(31)17-20-43(7)38(41)15-14-36-37-9-8-18-44(37,22-21-42(36,43)6)23-24-45-25-26-46-27-29-49-30-28-46/h10-13,16,31,35-38,45H,8-9,14-15,17-30H2,1-7H3/t31?,35?,36?,37-,38?,41?,42-,43?,44?/m1/s1
• InChIKey: WHXVUSBBGAUBJH-GHWZKSQASA-N
• XLogP: 10.13
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.11
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate (CID 145082109) is tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate is CC1C(c2ccc(C(=O)OC(C)(C)C)cc2)=CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(CCNCCN3CCSCC3)CC[C@]21C.

What is the InChIKey of tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is WHXVUSBBGAUBJH-GHWZKSQASA-N. The full InChI is InChI=1S/C44H68N2O2S/c1-31-34(32-10-12-33(13-11-32)39(47)48-40(2,3)4)16-19-41(5)35(31)17-20-43(7)38(41)15-14-36-37-9-8-18-44(37,22-21-42(36,43)6)23-24-45-25-26-46-27-29-49-30-28-46/h10-13,16,31,35-38,45H,8-9,14-15,17-30H2,1-7H3/t31?,35?,36?,37-,38?,41?,42-,43?,44?/m1/s1.

What are the key properties of tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate?

tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 689.11 g/mol, XLogP of 10.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(5aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[2-(2-thiomorpholin-4-ylethylamino)ethyl]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 145082109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).