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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate

C50H59FN4O11 — CID 146423299

IUPAC4-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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 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)CC(N)C(=O)OCc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C50H59FN4O11/c1-28-19-38-37-14-12-33-21-35(56)15-17-47(33,5)49(37,51)40(57)23-48(38,6)50(28,63)41(58)27-64-42(59)22-39(52)44(61)65-26-29-7-9-30(10-8-29)36(25-54-45(62)66-46(2,3)4)43(60)55-34-13-11-32-24-53-18-16-31(32)20-34/h7-11,13,15-18,20-21,24,28,36-40,57,63H,12,14,19,22-23,25-27,52H2,1-6H3,(H,54,62)(H,55,60)/t28-,36?,37+,38+,39?,40+,47+,48+,49+,50+/m1/s1
InChIKeyRZDPAXRSTNIYOD-IVNLMNLBSA-N
MW911.04 g/mol
LogP5.70
Rot. Bonds13

About 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate

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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate (PubChem CID 146423299) has the molecular formula C50H59FN4O11 and a molecular weight of 911.04 g/mol. Its IUPAC name is 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate.

Molecular Properties

Compound Name4-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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate
PubChem CID146423299
Molecular FormulaC50H59FN4O11
Molecular Weight911.04 g/mol
Exact Mass910.42
IUPAC Name4-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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 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)CC(N)C(=O)OCc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C50H59FN4O11/c1-28-19-38-37-14-12-33-21-35(56)15-17-47(33,5)49(37,51)40(57)23-48(38,6)50(28,63)41(58)27-64-42(59)22-39(52)44(61)65-26-29-7-9-30(10-8-29)36(25-54-45(62)66-46(2,3)4)43(60)55-34-13-11-32-24-53-18-16-31(32)20-34/h7-11,13,15-18,20-21,24,28,36-40,57,63H,12,14,19,22-23,25-27,52H2,1-6H3,(H,54,62)(H,55,60)/t28-,36?,37+,38+,39?,40+,47+,48+,49+,50+/m1/s1
InChIKeyRZDPAXRSTNIYOD-IVNLMNLBSA-N
XLogP5.70
TPSA233.54 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.04
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate?
The IUPAC name of 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate (CID 146423299) is 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate.
What is the SMILES notation for 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate?
The canonical SMILES for 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 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)CC(N)C(=O)OCc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate?
The InChIKey is RZDPAXRSTNIYOD-IVNLMNLBSA-N. The full InChI is InChI=1S/C50H59FN4O11/c1-28-19-38-37-14-12-33-21-35(56)15-17-47(33,5)49(37,51)40(57)23-48(38,6)50(28,63)41(58)27-64-42(59)22-39(52)44(61)65-26-29-7-9-30(10-8-29)36(25-54-45(62)66-46(2,3)4)43(60)55-34-13-11-32-24-53-18-16-31(32)20-34/h7-11,13,15-18,20-21,24,28,36-40,57,63H,12,14,19,22-23,25-27,52H2,1-6H3,(H,54,62)(H,55,60)/t28-,36?,37+,38+,39?,40+,47+,48+,49+,50+/m1/s1.
What are the key properties of 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate?
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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate has a molecular weight of 911.04 g/mol, XLogP of 5.70, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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] 1-O-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl] 2-aminobutanedioate is sourced from PubChem (CID 146423299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).