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

C54H67NO7 — CID 90338226

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

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 90338226) has the molecular formula C54H67NO7 and a molecular weight of 842.13 g/mol. Its IUPAC name is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 90338226
• Molecular Formula: C54H67NO7
• Molecular Weight: 842.13 g/mol
• Exact Mass: 841.49
• IUPAC Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• SMILES: COC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CCC5[C@H]6[C@H](C(C)(O)COC(C)=O)CC[C@]6(NC(=O)OCC6c7ccccc7-c7ccccc76)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
• InChI: InChI=1S/C54H67NO7/c1-33(56)62-32-53(7,59)43-24-28-54(55-48(58)61-31-40-38-15-11-9-13-36(38)37-14-10-12-16-39(37)40)30-29-51(5)42(46(43)54)21-22-45-50(4)26-23-41(34-17-19-35(20-18-34)47(57)60-8)49(2,3)44(50)25-27-52(45,51)6/h9-20,23,40,42-46,59H,21-22,24-32H2,1-8H3,(H,55,58)/t42?,43-,44+,45-,46+,50+,51-,52-,53?,54+/m1/s1
• InChIKey: IEGMXWIMQAVMIM-IPTXMASESA-N
• XLogP: 11.15
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.13
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 90338226) is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is COC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CCC5[C@H]6[C@H](C(C)(O)COC(C)=O)CC[C@]6(NC(=O)OCC6c7ccccc7-c7ccccc76)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1.

What is the InChIKey of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is IEGMXWIMQAVMIM-IPTXMASESA-N. The full InChI is InChI=1S/C54H67NO7/c1-33(56)62-32-53(7,59)43-24-28-54(55-48(58)61-31-40-38-15-11-9-13-36(38)37-14-10-12-16-39(37)40)30-29-51(5)42(46(43)54)21-22-45-50(4)26-23-41(34-17-19-35(20-18-34)47(57)60-8)49(2,3)44(50)25-27-52(45,51)6/h9-20,23,40,42-46,59H,21-22,24-32H2,1-8H3,(H,55,58)/t42?,43-,44+,45-,46+,50+,51-,52-,53?,54+/m1/s1.

What are the key properties of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 842.13 g/mol, XLogP of 11.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bS)-1-(1-acetyloxy-2-hydroxypropan-2-yl)-3a-(9H-fluoren-9-ylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 90338226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).