N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide

C30H40FNO3 — CID 164901303

IUPACN-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide
SMILESC=CC[C@]1(O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C30H40FNO3/c1-4-13-30(35)17-25-23-10-7-20-16-22(33)11-14-28(20,2)24(23)12-15-29(25,3)26(30)18-32-27(34)19-5-8-21(31)9-6-19/h4-9,22-26,33,35H,1,10-18H2,2-3H3,(H,32,34)/t22-,23+,24-,25-,26+,28-,29-,30-/m0/s1
InChIKeyDWVYFZHAWJCLLN-PBKCDZCCSA-N
MW481.65 g/mol
LogP5.41
Rot. Bonds5

About N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide

N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide (PubChem CID 164901303) has the molecular formula C30H40FNO3 and a molecular weight of 481.65 g/mol. Its IUPAC name is N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide
PubChem CID164901303
Molecular FormulaC30H40FNO3
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC NameN-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide
SMILESC=CC[C@]1(O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C30H40FNO3/c1-4-13-30(35)17-25-23-10-7-20-16-22(33)11-14-28(20,2)24(23)12-15-29(25,3)26(30)18-32-27(34)19-5-8-21(31)9-6-19/h4-9,22-26,33,35H,1,10-18H2,2-3H3,(H,32,34)/t22-,23+,24-,25-,26+,28-,29-,30-/m0/s1
InChIKeyDWVYFZHAWJCLLN-PBKCDZCCSA-N
XLogP5.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide (CID 164901303) is N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide is C=CC[C@]1(O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide?
The InChIKey is DWVYFZHAWJCLLN-PBKCDZCCSA-N. The full InChI is InChI=1S/C30H40FNO3/c1-4-13-30(35)17-25-23-10-7-20-16-22(33)11-14-28(20,2)24(23)12-15-29(25,3)26(30)18-32-27(34)19-5-8-21(31)9-6-19/h4-9,22-26,33,35H,1,10-18H2,2-3H3,(H,32,34)/t22-,23+,24-,25-,26+,28-,29-,30-/m0/s1.
What are the key properties of N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide?
N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide has a molecular weight of 481.65 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 164901303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).