(6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C58H73FN12O12S2 — CID 59787774

IUPAC(6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCCNC(=O)CC[C@H](NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)CS[C@H]12
InChIInChI=1S/C58H73FN12O12S2/c1-30-23-38-37-15-12-33-24-36(72)18-19-55(33,2)57(37,59)40(73)25-56(38,3)58(30,83)53(82)63-20-8-6-5-7-9-42(75)67-44-49(77)71-45(52(80)81)32(29-85-50(44)71)28-84-22-21-62-41(74)17-16-39(51(78)79)66-48(76)31-10-13-35(14-11-31)70(4)27-34-26-64-47-43(65-34)46(60)68-54(61)69-47/h10-11,13-14,18-19,24,26,30,37-40,44,50,73,83H,5-9,12,15-17,20-23,25,27-29H2,1-4H3,(H,62,74)(H,63,82)(H,66,76)(H,67,75)(H,78,79)(H,80,81)(H4,60,61,64,68,69)/t30-,37?,38+,39+,40+,44-,50-,55+,56+,57+,58+/m1/s1
InChIKeyIIKMLINCXYFJKC-RBJOOHCGSA-N
MW1213.43 g/mol
LogP3.19
Rot. Bonds24

About (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 59787774) has the molecular formula C58H73FN12O12S2 and a molecular weight of 1213.43 g/mol. Its IUPAC name is (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID59787774
Molecular FormulaC58H73FN12O12S2
Molecular Weight1213.43 g/mol
Exact Mass1212.49
IUPAC Name(6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCCNC(=O)CC[C@H](NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)CS[C@H]12
InChIInChI=1S/C58H73FN12O12S2/c1-30-23-38-37-15-12-33-24-36(72)18-19-55(33,2)57(37,59)40(73)25-56(38,3)58(30,83)53(82)63-20-8-6-5-7-9-42(75)67-44-49(77)71-45(52(80)81)32(29-85-50(44)71)28-84-22-21-62-41(74)17-16-39(51(78)79)66-48(76)31-10-13-35(14-11-31)70(4)27-34-26-64-47-43(65-34)46(60)68-54(61)69-47/h10-11,13-14,18-19,24,26,30,37-40,44,50,73,83H,5-9,12,15-17,20-23,25,27-29H2,1-4H3,(H,62,74)(H,63,82)(H,66,76)(H,67,75)(H,78,79)(H,80,81)(H4,60,61,64,68,69)/t30-,37?,38+,39+,40+,44-,50-,55+,56+,57+,58+/m1/s1
InChIKeyIIKMLINCXYFJKC-RBJOOHCGSA-N
XLogP3.19
TPSA375.68 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.43
LogP ≤ 53.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 59787774) is (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCCNC(=O)CC[C@H](NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)CS[C@H]12.
What is the InChIKey of (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IIKMLINCXYFJKC-RBJOOHCGSA-N. The full InChI is InChI=1S/C58H73FN12O12S2/c1-30-23-38-37-15-12-33-24-36(72)18-19-55(33,2)57(37,59)40(73)25-56(38,3)58(30,83)53(82)63-20-8-6-5-7-9-42(75)67-44-49(77)71-45(52(80)81)32(29-85-50(44)71)28-84-22-21-62-41(74)17-16-39(51(78)79)66-48(76)31-10-13-35(14-11-31)70(4)27-34-26-64-47-43(65-34)46(60)68-54(61)69-47/h10-11,13-14,18-19,24,26,30,37-40,44,50,73,83H,5-9,12,15-17,20-23,25,27-29H2,1-4H3,(H,62,74)(H,63,82)(H,66,76)(H,67,75)(H,78,79)(H,80,81)(H4,60,61,64,68,69)/t30-,37?,38+,39+,40+,44-,50-,55+,56+,57+,58+/m1/s1.
What are the key properties of (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1213.43 g/mol, XLogP of 3.19, 24 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(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]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 59787774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).