methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate

C45H70N2O4S2 — CID 138628187

About methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate

methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate (PubChem CID 138628187) has the molecular formula C45H70N2O4S2 and a molecular weight of 767.20 g/mol. Its IUPAC name is methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate
• PubChem CID: 138628187
• Molecular Formula: C45H70N2O4S2
• Molecular Weight: 767.20 g/mol
• Exact Mass: 766.48
• IUPAC Name: methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate
• SMILES: COC(=O)c1ccc(SCC2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(NCCN6C[C@@H]7C[C@H]6CS7(=O)=O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
• InChI: InChI=1S/C45H70N2O4S2/c1-29(2)35-16-20-45(46-23-24-47-26-34-25-32(47)28-53(34,49)50)22-21-43(6)36(39(35)45)13-14-38-42(5)18-15-31(41(3,4)37(42)17-19-44(38,43)7)27-52-33-11-9-30(10-12-33)40(48)51-8/h9-12,29,31-32,34-39,46H,13-28H2,1-8H3/t31?,32-,34-,35-,36+,37-,38+,39+,42-,43+,44+,45-/m0/s1
• InChIKey: XTLLAVPBBPPIGO-ZICHUKIRSA-N
• XLogP: 9.13
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.20
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate?

The IUPAC name of methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate (CID 138628187) is methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate.

What is the SMILES notation for methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate?

The canonical SMILES for methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate is COC(=O)c1ccc(SCC2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(NCCN6C[C@@H]7C[C@H]6CS7(=O)=O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1.

What is the InChIKey of methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate?

The InChIKey is XTLLAVPBBPPIGO-ZICHUKIRSA-N. The full InChI is InChI=1S/C45H70N2O4S2/c1-29(2)35-16-20-45(46-23-24-47-26-34-25-32(47)28-53(34,49)50)22-21-43(6)36(39(35)45)13-14-38-42(5)18-15-31(41(3,4)37(42)17-19-44(38,43)7)27-52-33-11-9-30(10-12-33)40(48)51-8/h9-12,29,31-32,34-39,46H,13-28H2,1-8H3/t31?,32-,34-,35-,36+,37-,38+,39+,42-,43+,44+,45-/m0/s1.

What are the key properties of methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate?

methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate has a molecular weight of 767.20 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 138628187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).