N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide

C32H48FNO3 — CID 176656928

IUPACN-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide
SMILESC[C@H](CCN(C)C(=O)c1ccccc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H48FNO3/c1-20(15-19-34(5)29(37)22-8-6-7-9-26(22)33)23-10-11-24-21-12-17-32(4)28(36)27(35)14-18-31(32,3)25(21)13-16-30(23,24)2/h6-9,20-21,23-25,27-28,35-36H,10-19H2,1-5H3/t20-,21+,23-,24+,25+,27+,28+,30-,31-,32+/m1/s1
InChIKeyTVRIWROKDHLHDI-SHONHBDZSA-N
MW513.74 g/mol
LogP6.30
Rot. Bonds5

About N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide

N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide (PubChem CID 176656928) has the molecular formula C32H48FNO3 and a molecular weight of 513.74 g/mol. Its IUPAC name is N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide
PubChem CID176656928
Molecular FormulaC32H48FNO3
Molecular Weight513.74 g/mol
Exact Mass513.36
IUPAC NameN-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide
SMILESC[C@H](CCN(C)C(=O)c1ccccc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H48FNO3/c1-20(15-19-34(5)29(37)22-8-6-7-9-26(22)33)23-10-11-24-21-12-17-32(4)28(36)27(35)14-18-31(32,3)25(21)13-16-30(23,24)2/h6-9,20-21,23-25,27-28,35-36H,10-19H2,1-5H3/t20-,21+,23-,24+,25+,27+,28+,30-,31-,32+/m1/s1
InChIKeyTVRIWROKDHLHDI-SHONHBDZSA-N
XLogP6.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide (CID 176656928) is N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide is C[C@H](CCN(C)C(=O)c1ccccc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide?
The InChIKey is TVRIWROKDHLHDI-SHONHBDZSA-N. The full InChI is InChI=1S/C32H48FNO3/c1-20(15-19-34(5)29(37)22-8-6-7-9-26(22)33)23-10-11-24-21-12-17-32(4)28(36)27(35)14-18-31(32,3)25(21)13-16-30(23,24)2/h6-9,20-21,23-25,27-28,35-36H,10-19H2,1-5H3/t20-,21+,23-,24+,25+,27+,28+,30-,31-,32+/m1/s1.
What are the key properties of N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide?
N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide has a molecular weight of 513.74 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 176656928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).