ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate

C52H77FN2O4S — CID 123827389

About ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate

ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate (PubChem CID 123827389) has the molecular formula C52H77FN2O4S and a molecular weight of 845.26 g/mol. Its IUPAC name is ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate
• PubChem CID: 123827389
• Molecular Formula: C52H77FN2O4S
• Molecular Weight: 845.26 g/mol
• Exact Mass: 844.56
• IUPAC Name: ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate
• SMILES: CCOC(=O)C1CSCCN1CCNC12CCC(CC)C1C1CCC3C4(C)CC=C(C5=CCC(CF)(C(=O)OCc6ccccc6)CC5)C(C)(C)C4CCC3(C)C1(C)CC2
• InChI: InChI=1S/C52H77FN2O4S/c1-8-37-19-26-52(54-29-30-55-31-32-60-34-41(55)45(56)58-9-2)28-27-49(6)40(44(37)52)15-16-43-48(5)22-20-39(47(3,4)42(48)21-23-50(43,49)7)38-17-24-51(35-53,25-18-38)46(57)59-33-36-13-11-10-12-14-36/h10-14,17,20,37,40-44,54H,8-9,15-16,18-19,21-35H2,1-7H3
• InChIKey: UVAXGKXXSXJRIO-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.26
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate?

The IUPAC name of ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate (CID 123827389) is ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate?

The canonical SMILES for ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1CCNC12CCC(CC)C1C1CCC3C4(C)CC=C(C5=CCC(CF)(C(=O)OCc6ccccc6)CC5)C(C)(C)C4CCC3(C)C1(C)CC2.

What is the InChIKey of ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate?

The InChIKey is UVAXGKXXSXJRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77FN2O4S/c1-8-37-19-26-52(54-29-30-55-31-32-60-34-41(55)45(56)58-9-2)28-27-49(6)40(44(37)52)15-16-43-48(5)22-20-39(47(3,4)42(48)21-23-50(43,49)7)38-17-24-51(35-53,25-18-38)46(57)59-33-36-13-11-10-12-14-36/h10-14,17,20,37,40-44,54H,8-9,15-16,18-19,21-35H2,1-7H3.

What are the key properties of ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate?

ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate has a molecular weight of 845.26 g/mol, XLogP of 11.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[1-ethyl-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 123827389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).