N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide

C28H35FN2O4 — CID 134362966

IUPACN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc(O[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1F
InChIInChI=1S/C28H35FN2O4/c1-28-14-24(35-18-6-10-23(22(29)13-18)30-26(34)15-31(2)3)27-19-8-5-17(32)12-16(19)4-7-20(27)21(28)9-11-25(28)33/h5-6,8,10,12-13,20-21,24-25,27,32-33H,4,7,9,11,14-15H2,1-3H3,(H,30,34)/t20-,21-,24-,25-,27+,28-/m0/s1
InChIKeyHRWIKGZXCWZJLE-OBVSDHRRSA-N
MW482.60 g/mol
LogP4.31
Rot. Bonds5

About N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide

N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide (PubChem CID 134362966) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide
PubChem CID134362966
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC NameN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc(O[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1F
InChIInChI=1S/C28H35FN2O4/c1-28-14-24(35-18-6-10-23(22(29)13-18)30-26(34)15-31(2)3)27-19-8-5-17(32)12-16(19)4-7-20(27)21(28)9-11-25(28)33/h5-6,8,10,12-13,20-21,24-25,27,32-33H,4,7,9,11,14-15H2,1-3H3,(H,30,34)/t20-,21-,24-,25-,27+,28-/m0/s1
InChIKeyHRWIKGZXCWZJLE-OBVSDHRRSA-N
XLogP4.31
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide with MolForge

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Related Compounds

N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide
CID 138679296
N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide
CID 134362951
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765
4-[[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
CID 90473124
N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide
CID 146292368
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-ethylacetamide
CID 53319800
(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10792026
2-bromo-N-[4-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]butyl]acetamide
CID 10790291
(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332
(8S,9R,13S,14S)-11-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 154501966

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide (CID 134362966) is N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1ccc(O[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1F.
What is the InChIKey of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide?
The InChIKey is HRWIKGZXCWZJLE-OBVSDHRRSA-N. The full InChI is InChI=1S/C28H35FN2O4/c1-28-14-24(35-18-6-10-23(22(29)13-18)30-26(34)15-31(2)3)27-19-8-5-17(32)12-16(19)4-7-20(27)21(28)9-11-25(28)33/h5-6,8,10,12-13,20-21,24-25,27,32-33H,4,7,9,11,14-15H2,1-3H3,(H,30,34)/t20-,21-,24-,25-,27+,28-/m0/s1.
What are the key properties of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide?
N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide has a molecular weight of 482.60 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 134362966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).