2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol

C36H54FNO — CID 90325429

IUPAC2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol
SMILESCc1ccc(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)CO)CC[C@]6(N)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1F
InChIInChI=1S/C36H54FNO/c1-22-8-9-24(20-28(22)37)26-13-15-33(5)29(32(26,3)4)14-16-35(7)30(33)11-10-27-31-25(23(2)21-39)12-17-36(31,38)19-18-34(27,35)6/h8-9,13,20,23,25,27,29-31,39H,10-12,14-19,21,38H2,1-7H3/t23?,25-,27+,29-,30+,31+,33-,34+,35+,36-/m0/s1
InChIKeyFKDTUMGVYNLADX-LZZQXWMNSA-N
MW535.83 g/mol
LogP8.55
Rot. Bonds3

About 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol

2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol (PubChem CID 90325429) has the molecular formula C36H54FNO and a molecular weight of 535.83 g/mol. Its IUPAC name is 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol
PubChem CID90325429
Molecular FormulaC36H54FNO
Molecular Weight535.83 g/mol
Exact Mass535.42
IUPAC Name2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol
SMILESCc1ccc(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)CO)CC[C@]6(N)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1F
InChIInChI=1S/C36H54FNO/c1-22-8-9-24(20-28(22)37)26-13-15-33(5)29(32(26,3)4)14-16-35(7)30(33)11-10-27-31-25(23(2)21-39)12-17-36(31,38)19-18-34(27,35)6/h8-9,13,20,23,25,27,29-31,39H,10-12,14-19,21,38H2,1-7H3/t23?,25-,27+,29-,30+,31+,33-,34+,35+,36-/m0/s1
InChIKeyFKDTUMGVYNLADX-LZZQXWMNSA-N
XLogP8.55
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.83
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol?
The IUPAC name of 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol (CID 90325429) is 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol.
What is the SMILES notation for 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol?
The canonical SMILES for 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol is Cc1ccc(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)CO)CC[C@]6(N)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1F.
What is the InChIKey of 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol?
The InChIKey is FKDTUMGVYNLADX-LZZQXWMNSA-N. The full InChI is InChI=1S/C36H54FNO/c1-22-8-9-24(20-28(22)37)26-13-15-33(5)29(32(26,3)4)14-16-35(7)30(33)11-10-27-31-25(23(2)21-39)12-17-36(31,38)19-18-34(27,35)6/h8-9,13,20,23,25,27,29-31,39H,10-12,14-19,21,38H2,1-7H3/t23?,25-,27+,29-,30+,31+,33-,34+,35+,36-/m0/s1.
What are the key properties of 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol?
2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol has a molecular weight of 535.83 g/mol, XLogP of 8.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-9-(3-fluoro-4-methylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-1-yl]propan-1-ol is sourced from PubChem (CID 90325429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).