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

C30H40FNO3 — CID 175765529

IUPACN-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-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(CCNC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C30H40FNO3/c1-3-12-30(35)18-26-24-9-6-21-17-23(33)10-13-28(21,2)25(24)11-14-29(26,19-30)15-16-32-27(34)20-4-7-22(31)8-5-20/h3-8,23-26,33,35H,1,9-19H2,2H3,(H,32,34)/t23-,24+,25-,26-,28-,29-,30-/m0/s1
InChIKeyDHUHRDNNZGZGKS-IODDZSIWSA-N
MW481.65 g/mol
LogP5.56
Rot. Bonds6

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

N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide (PubChem CID 175765529) has the molecular formula C30H40FNO3 and a molecular weight of 481.65 g/mol. Its IUPAC name is N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide
PubChem CID175765529
Molecular FormulaC30H40FNO3
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC NameN-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-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(CCNC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C30H40FNO3/c1-3-12-30(35)18-26-24-9-6-21-17-23(33)10-13-28(21,2)25(24)11-14-29(26,19-30)15-16-32-27(34)20-4-7-22(31)8-5-20/h3-8,23-26,33,35H,1,9-19H2,2H3,(H,32,34)/t23-,24+,25-,26-,28-,29-,30-/m0/s1
InChIKeyDHUHRDNNZGZGKS-IODDZSIWSA-N
XLogP5.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3alpha,5beta,7alpha,8xi,12alpha)-N-benzyl-3,7,12-trihydroxycholan-24-amide
CID 71692073
US20230322846, Example 42
CID 146628694
US20230322846, Example 130
CID 167349824
US20230322846, Example 116
CID 167349886
US20230322846, Example 103
CID 169292401
US20230322846, Example 134
CID 169292407
US20230322846, Example 113
CID 169292413
US20230322846, Example 132
CID 169292425
US20230322846, Example 133
CID 169292427
US20230322846, Example 131
CID 169292480
N-cyclohexyl-4-[(E)-[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-9-oxo-10-tricyclo[5.4.3.01,8]tetradecanylidene]methyl]benzamide
CID 168291292
N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Benzamide
CID 10863593

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide (CID 175765529) is N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-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(CCNC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide?
The InChIKey is DHUHRDNNZGZGKS-IODDZSIWSA-N. The full InChI is InChI=1S/C30H40FNO3/c1-3-12-30(35)18-26-24-9-6-21-17-23(33)10-13-28(21,2)25(24)11-14-29(26,19-30)15-16-32-27(34)20-4-7-22(31)8-5-20/h3-8,23-26,33,35H,1,9-19H2,2H3,(H,32,34)/t23-,24+,25-,26-,28-,29-,30-/m0/s1.
What are the key properties of N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide?
N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide has a molecular weight of 481.65 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 175765529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).