acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium

C41H61FNO5+ — CID 91560454

IUPACacetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium
SMILESCCCCCCCC[N+](CCCCCC1Cc2cc(O)ccc2C2C(F)C[C@]3(C)C(O)CCC3C12)(C(C)=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C41H60FNO5/c1-6-7-8-9-10-13-22-43(28(2)44,31-16-20-36(47-4)37(26-31)48-5)23-14-11-12-15-29-24-30-25-32(45)17-18-33(30)40-35(42)27-41(3)34(39(29)40)19-21-38(41)46/h16-18,20,25-26,29,34-35,38-40,46H,6-15,19,21-24,27H2,1-5H3/p+1/t29?,34?,35?,38?,39?,40?,41-,43?/m0/s1
InChIKeyAIZTVCLIVLVYBY-NHUQVGJFSA-O
MW666.94 g/mol
LogP9.28
Rot. Bonds16

About acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium

acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium (PubChem CID 91560454) has the molecular formula C41H61FNO5+ and a molecular weight of 666.94 g/mol. Its IUPAC name is acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium.

Molecular Properties

Compound Nameacetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium
PubChem CID91560454
Molecular FormulaC41H61FNO5+
Molecular Weight666.94 g/mol
Exact Mass666.45
IUPAC Nameacetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium
SMILESCCCCCCCC[N+](CCCCCC1Cc2cc(O)ccc2C2C(F)C[C@]3(C)C(O)CCC3C12)(C(C)=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C41H60FNO5/c1-6-7-8-9-10-13-22-43(28(2)44,31-16-20-36(47-4)37(26-31)48-5)23-14-11-12-15-29-24-30-25-32(45)17-18-33(30)40-35(42)27-41(3)34(39(29)40)19-21-38(41)46/h16-18,20,25-26,29,34-35,38-40,46H,6-15,19,21-24,27H2,1-5H3/p+1/t29?,34?,35?,38?,39?,40?,41-,43?/m0/s1
InChIKeyAIZTVCLIVLVYBY-NHUQVGJFSA-O
XLogP9.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.94
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium?
The IUPAC name of acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium (CID 91560454) is acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium.
What is the SMILES notation for acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium?
The canonical SMILES for acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium is CCCCCCCC[N+](CCCCCC1Cc2cc(O)ccc2C2C(F)C[C@]3(C)C(O)CCC3C12)(C(C)=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium?
The InChIKey is AIZTVCLIVLVYBY-NHUQVGJFSA-O. The full InChI is InChI=1S/C41H60FNO5/c1-6-7-8-9-10-13-22-43(28(2)44,31-16-20-36(47-4)37(26-31)48-5)23-14-11-12-15-29-24-30-25-32(45)17-18-33(30)40-35(42)27-41(3)34(39(29)40)19-21-38(41)46/h16-18,20,25-26,29,34-35,38-40,46H,6-15,19,21-24,27H2,1-5H3/p+1/t29?,34?,35?,38?,39?,40?,41-,43?/m0/s1.
What are the key properties of acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium?
acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium has a molecular weight of 666.94 g/mol, XLogP of 9.28, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-(3,4-dimethoxyphenyl)-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-octylazanium is sourced from PubChem (CID 91560454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).