methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate

C42H62FNO4 — CID 90327491

About methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate

methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate (PubChem CID 90327491) has the molecular formula C42H62FNO4 and a molecular weight of 663.96 g/mol. Its IUPAC name is methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
• PubChem CID: 90327491
• Molecular Formula: C42H62FNO4
• Molecular Weight: 663.96 g/mol
• Exact Mass: 663.47
• IUPAC Name: methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(NC(=O)OC(C)(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1F
• InChI: InChI=1S/C42H62FNO4/c1-25(2)27-16-21-42(44-36(46)48-37(3,4)5)23-22-40(9)30(34(27)42)14-15-33-39(8)19-17-29(38(6,7)32(39)18-20-41(33,40)10)26-12-13-28(31(43)24-26)35(45)47-11/h12-13,17,24-25,27,30,32-34H,14-16,18-23H2,1-11H3,(H,44,46)/t27-,30+,32-,33+,34+,39-,40+,41+,42-/m0/s1
• InChIKey: LTIAMNJYRGZKAH-ZQNYDVLPSA-N
• XLogP: 10.62
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.96
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

The IUPAC name of methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate (CID 90327491) is methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate.

What is the SMILES notation for methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate is COC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(NC(=O)OC(C)(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1F.

What is the InChIKey of methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

The InChIKey is LTIAMNJYRGZKAH-ZQNYDVLPSA-N. The full InChI is InChI=1S/C42H62FNO4/c1-25(2)27-16-21-42(44-36(46)48-37(3,4)5)23-22-40(9)30(34(27)42)14-15-33-39(8)19-17-29(38(6,7)32(39)18-20-41(33,40)10)26-12-13-28(31(43)24-26)35(45)47-11/h12-13,17,24-25,27,30,32-34H,14-16,18-23H2,1-11H3,(H,44,46)/t27-,30+,32-,33+,34+,39-,40+,41+,42-/m0/s1.

What are the key properties of methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate has a molecular weight of 663.96 g/mol, XLogP of 10.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate is sourced from PubChem (CID 90327491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).