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

C59H75FN12O12S2 — CID 10214044

IUPAC(6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[8-[[(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]octanoylamino]-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)NCCCCCCCC(=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/C59H75FN12O12S2/c1-31-24-39-38-16-13-34-25-37(73)19-20-56(34,2)58(38,60)41(74)26-57(39,3)59(31,84)54(83)64-21-9-7-5-6-8-10-43(76)68-45-50(78)72-46(53(81)82)33(30-86-51(45)72)29-85-23-22-63-42(75)18-17-40(52(79)80)67-49(77)32-11-14-36(15-12-32)71(4)28-35-27-65-48-44(66-35)47(61)69-55(62)70-48/h11-12,14-15,19-20,25,27,31,38-41,45,51,74,84H,5-10,13,16-18,21-24,26,28-30H2,1-4H3,(H,63,75)(H,64,83)(H,67,77)(H,68,76)(H,79,80)(H,81,82)(H4,61,62,65,69,70)/t31-,38?,39+,40+,41+,45-,51-,56+,57+,58+,59+/m1/s1
InChIKeyRBWWZCDSOBCXOP-LITLUXKNSA-N
MW1227.45 g/mol
LogP3.58
Rot. Bonds25

About (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[8-[[(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]octanoylamino]-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-[8-[[(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]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10214044) has the molecular formula C59H75FN12O12S2 and a molecular weight of 1227.45 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-[8-[[(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]octanoylamino]-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-[8-[[(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]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID10214044
Molecular FormulaC59H75FN12O12S2
Molecular Weight1227.45 g/mol
Exact Mass1226.51
IUPAC Name(6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[8-[[(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]octanoylamino]-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)NCCCCCCCC(=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/C59H75FN12O12S2/c1-31-24-39-38-16-13-34-25-37(73)19-20-56(34,2)58(38,60)41(74)26-57(39,3)59(31,84)54(83)64-21-9-7-5-6-8-10-43(76)68-45-50(78)72-46(53(81)82)33(30-86-51(45)72)29-85-23-22-63-42(75)18-17-40(52(79)80)67-49(77)32-11-14-36(15-12-32)71(4)28-35-27-65-48-44(66-35)47(61)69-55(62)70-48/h11-12,14-15,19-20,25,27,31,38-41,45,51,74,84H,5-10,13,16-18,21-24,26,28-30H2,1-4H3,(H,63,75)(H,64,83)(H,67,77)(H,68,76)(H,79,80)(H,81,82)(H4,61,62,65,69,70)/t31-,38?,39+,40+,41+,45-,51-,56+,57+,58+,59+/m1/s1
InChIKeyRBWWZCDSOBCXOP-LITLUXKNSA-N
XLogP3.58
TPSA375.68 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.45
LogP ≤ 53.58
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-[8-[[(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]octanoylamino]-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-[8-[[(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]octanoylamino]-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-[8-[[(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]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10214044) is (6R,7R)-3-[2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[8-[[(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]octanoylamino]-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-[8-[[(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]octanoylamino]-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-[8-[[(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]octanoylamino]-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)NCCCCCCCC(=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-[8-[[(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]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RBWWZCDSOBCXOP-LITLUXKNSA-N. The full InChI is InChI=1S/C59H75FN12O12S2/c1-31-24-39-38-16-13-34-25-37(73)19-20-56(34,2)58(38,60)41(74)26-57(39,3)59(31,84)54(83)64-21-9-7-5-6-8-10-43(76)68-45-50(78)72-46(53(81)82)33(30-86-51(45)72)29-85-23-22-63-42(75)18-17-40(52(79)80)67-49(77)32-11-14-36(15-12-32)71(4)28-35-27-65-48-44(66-35)47(61)69-55(62)70-48/h11-12,14-15,19-20,25,27,31,38-41,45,51,74,84H,5-10,13,16-18,21-24,26,28-30H2,1-4H3,(H,63,75)(H,64,83)(H,67,77)(H,68,76)(H,79,80)(H,81,82)(H4,61,62,65,69,70)/t31-,38?,39+,40+,41+,45-,51-,56+,57+,58+,59+/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-[8-[[(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]octanoylamino]-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-[8-[[(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]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1227.45 g/mol, XLogP of 3.58, 25 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-[8-[[(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]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10214044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).