methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate

C36H52FNO3 — CID 144681921

IUPACmethyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C2=CC[C@]3(C)C4CCC5C(CC[C@@]6(N)CCC(C(C)(C)OC)C56)C4CCC3C2(C)C)cc1F
InChIInChI=1S/C36H52FNO3/c1-33(2)26(21-8-9-25(29(37)20-21)32(39)40-6)15-17-35(5)27-12-10-24-22(23(27)11-13-30(33)35)14-18-36(38)19-16-28(31(24)36)34(3,4)41-7/h8-9,15,20,22-24,27-28,30-31H,10-14,16-19,38H2,1-7H3/t22?,23?,24?,27?,28?,30?,31?,35-,36-/m1/s1
InChIKeyLCUVLVLDODELLX-SEQHLIHSSA-N
MW565.81 g/mol
LogP8.04
Rot. Bonds4

About methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate

methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate (PubChem CID 144681921) has the molecular formula C36H52FNO3 and a molecular weight of 565.81 g/mol. Its IUPAC name is methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
PubChem CID144681921
Molecular FormulaC36H52FNO3
Molecular Weight565.81 g/mol
Exact Mass565.39
IUPAC Namemethyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C2=CC[C@]3(C)C4CCC5C(CC[C@@]6(N)CCC(C(C)(C)OC)C56)C4CCC3C2(C)C)cc1F
InChIInChI=1S/C36H52FNO3/c1-33(2)26(21-8-9-25(29(37)20-21)32(39)40-6)15-17-35(5)27-12-10-24-22(23(27)11-13-30(33)35)14-18-36(38)19-16-28(31(24)36)34(3,4)41-7/h8-9,15,20,22-24,27-28,30-31H,10-14,16-19,38H2,1-7H3/t22?,23?,24?,27?,28?,30?,31?,35-,36-/m1/s1
InChIKeyLCUVLVLDODELLX-SEQHLIHSSA-N
XLogP8.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.81
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate (CID 144681921) is methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate is COC(=O)c1ccc(C2=CC[C@]3(C)C4CCC5C(CC[C@@]6(N)CCC(C(C)(C)OC)C56)C4CCC3C2(C)C)cc1F.
What is the InChIKey of methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?
The InChIKey is LCUVLVLDODELLX-SEQHLIHSSA-N. The full InChI is InChI=1S/C36H52FNO3/c1-33(2)26(21-8-9-25(29(37)20-21)32(39)40-6)15-17-35(5)27-12-10-24-22(23(27)11-13-30(33)35)14-18-36(38)19-16-28(31(24)36)34(3,4)41-7/h8-9,15,20,22-24,27-28,30-31H,10-14,16-19,38H2,1-7H3/t22?,23?,24?,27?,28?,30?,31?,35-,36-/m1/s1.
What are the key properties of methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?
methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate has a molecular weight of 565.81 g/mol, XLogP of 8.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aR,11aR)-3a-amino-1-(2-methoxypropan-2-yl)-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate is sourced from PubChem (CID 144681921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).