methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate

C44H70N2O4S — CID 138596641

About methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate

methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate (PubChem CID 138596641) has the molecular formula C44H70N2O4S and a molecular weight of 723.12 g/mol. Its IUPAC name is methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate
• PubChem CID: 138596641
• Molecular Formula: C44H70N2O4S
• Molecular Weight: 723.12 g/mol
• Exact Mass: 722.51
• IUPAC Name: methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate
• SMILES: COC(=O)c1ccc(C2CC[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/C44H70N2O4S/c1-28(2)33-15-20-44(45-23-24-46-26-32-25-31(46)27-51(32,48)49)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(29-9-11-30(12-10-29)39(47)50-8)40(3,4)36(41)17-19-43(37,42)7/h9-12,28,31-38,45,48-49H,13-27H2,1-8H3/t31-,32-,33-,34?,35+,36-,37+,38+,41-,42+,43+,44-/m0/s1
• InChIKey: KCYWLEDNTXATID-JPFMCXENSA-N
• XLogP: 9.84
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.12
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-dihydroxy-2λ4-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]benzoate?

The IUPAC name of methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate (CID 138596641) is methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate.

What is the SMILES notation for methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate?

The canonical SMILES for methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate is COC(=O)c1ccc(C2CC[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-dihydroxy-2λ4-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]benzoate?

The InChIKey is KCYWLEDNTXATID-JPFMCXENSA-N. The full InChI is InChI=1S/C44H70N2O4S/c1-28(2)33-15-20-44(45-23-24-46-26-32-25-31(46)27-51(32,48)49)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(29-9-11-30(12-10-29)39(47)50-8)40(3,4)36(41)17-19-43(37,42)7/h9-12,28,31-38,45,48-49H,13-27H2,1-8H3/t31-,32-,33-,34?,35+,36-,37+,38+,41-,42+,43+,44-/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-dihydroxy-2λ4-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]benzoate?

methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-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]benzoate has a molecular weight of 723.12 g/mol, XLogP of 9.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-dihydroxy-2λ4-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]benzoate is sourced from PubChem (CID 138596641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).