methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-2-yl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate

C52H62FNO5 — CID 90314844

About methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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 90314844) has the molecular formula C52H62FNO5 and a molecular weight of 800.07 g/mol. Its IUPAC name is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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: 90314844
• Molecular Formula: C52H62FNO5
• Molecular Weight: 800.07 g/mol
• Exact Mass: 799.46
• IUPAC Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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](C7(C)CO7)CC[C@]6(NC(=O)OCC6c7ccccc7-c7ccccc76)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1F
• InChI: InChI=1S/C52H62FNO5/c1-47(2)38(31-16-17-36(41(53)28-31)45(55)57-7)20-23-48(3)42(47)22-24-50(5)43(48)19-18-39-44-40(51(6)30-59-51)21-25-52(44,27-26-49(39,50)4)54-46(56)58-29-37-34-14-10-8-12-32(34)33-13-9-11-15-35(33)37/h8-17,20,28,37,39-40,42-44H,18-19,21-27,29-30H2,1-7H3,(H,54,56)/t39-,40-,42+,43-,44+,48+,49-,50-,51?,52+/m1/s1
• InChIKey: AJVFHRAQAQFNCW-JQCFFSHMSA-N
• XLogP: 11.77
• TPSA: 77.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.07
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-2-yl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate (CID 90314844) is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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](C7(C)CO7)CC[C@]6(NC(=O)OCC6c7ccccc7-c7ccccc76)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1F.

What is the InChIKey of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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 AJVFHRAQAQFNCW-JQCFFSHMSA-N. The full InChI is InChI=1S/C52H62FNO5/c1-47(2)38(31-16-17-36(41(53)28-31)45(55)57-7)20-23-48(3)42(47)22-24-50(5)43(48)19-18-39-44-40(51(6)30-59-51)21-25-52(44,27-26-49(39,50)4)54-46(56)58-29-37-34-14-10-8-12-32(34)33-13-9-11-15-35(33)37/h8-17,20,28,37,39-40,42-44H,18-19,21-27,29-30H2,1-7H3,(H,54,56)/t39-,40-,42+,43-,44+,48+,49-,50-,51?,52+/m1/s1.

What are the key properties of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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 800.07 g/mol, XLogP of 11.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1-(2-methyloxiran-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 90314844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).