1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate

C45H51FN4O9 — CID 146423343

IUPAC1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C[C@H](N)C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C45H51FN4O9/c1-25-16-35-34-11-9-30-18-32(51)12-14-42(30,2)44(34,46)37(52)20-43(35,3)45(25,57)38(53)24-58-39(54)19-36(48)41(56)59-23-26-4-6-27(7-5-26)33(21-47)40(55)50-31-10-8-29-22-49-15-13-28(29)17-31/h4-8,10,12-15,17-18,22,25,33-37,52,57H,9,11,16,19-21,23-24,47-48H2,1-3H3,(H,50,55)/t25-,33-,34+,35+,36+,37+,42+,43+,44+,45+/m1/s1
InChIKeyNKWSAYGUIMPROA-PNSJQOAOSA-N
MW810.92 g/mol
LogP4.14
Rot. Bonds12

About 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate

1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate (PubChem CID 146423343) has the molecular formula C45H51FN4O9 and a molecular weight of 810.92 g/mol. Its IUPAC name is 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate.

Molecular Properties

Compound Name1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate
PubChem CID146423343
Molecular FormulaC45H51FN4O9
Molecular Weight810.92 g/mol
Exact Mass810.36
IUPAC Name1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C[C@H](N)C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C45H51FN4O9/c1-25-16-35-34-11-9-30-18-32(51)12-14-42(30,2)44(34,46)37(52)20-43(35,3)45(25,57)38(53)24-58-39(54)19-36(48)41(56)59-23-26-4-6-27(7-5-26)33(21-47)40(55)50-31-10-8-29-22-49-15-13-28(29)17-31/h4-8,10,12-15,17-18,22,25,33-37,52,57H,9,11,16,19-21,23-24,47-48H2,1-3H3,(H,50,55)/t25-,33-,34+,35+,36+,37+,42+,43+,44+,45+/m1/s1
InChIKeyNKWSAYGUIMPROA-PNSJQOAOSA-N
XLogP4.14
TPSA221.23 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate?
The IUPAC name of 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate (CID 146423343) is 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate.
What is the SMILES notation for 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate?
The canonical SMILES for 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C[C@H](N)C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate?
The InChIKey is NKWSAYGUIMPROA-PNSJQOAOSA-N. The full InChI is InChI=1S/C45H51FN4O9/c1-25-16-35-34-11-9-30-18-32(51)12-14-42(30,2)44(34,46)37(52)20-43(35,3)45(25,57)38(53)24-58-39(54)19-36(48)41(56)59-23-26-4-6-27(7-5-26)33(21-47)40(55)50-31-10-8-29-22-49-15-13-28(29)17-31/h4-8,10,12-15,17-18,22,25,33-37,52,57H,9,11,16,19-21,23-24,47-48H2,1-3H3,(H,50,55)/t25-,33-,34+,35+,36+,37+,42+,43+,44+,45+/m1/s1.
What are the key properties of 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate?
1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate has a molecular weight of 810.92 g/mol, XLogP of 4.14, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-2-aminobutanedioate is sourced from PubChem (CID 146423343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).