(6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C60H78FN11O11S2 — CID 59921937

About (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 59921937) has the molecular formula C60H78FN11O11S2 and a molecular weight of 1212.48 g/mol. Its IUPAC name is (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 59921937
• Molecular Formula: C60H78FN11O11S2
• Molecular Weight: 1212.48 g/mol
• Exact Mass: 1211.53
• IUPAC Name: (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nc(N)c2nc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)NCCSCC4=C(C(=O)O)N5C(=O)C(NC(=O)CCCCCCCNC[C@@]6(O)[C@H](C)C[C@H]7C8CCC9=CC(=O)C=C[C@]9(C)[C@@]8(F)[C@@H](O)C[C@@]76C)[C@H]5SC4)C(=O)O)cc3)cnc2n1
• InChI: InChI=1S/C60H78FN11O11S2/c1-33-25-42-41-17-14-37-26-40(73)20-21-57(37,3)60(41,61)44(74)27-58(42,4)59(33,83)32-63-22-10-8-6-7-9-11-46(76)70-48-53(78)72-49(56(81)82)36(31-85-54(48)72)30-84-24-23-64-45(75)19-18-43(55(79)80)69-52(77)35-12-15-39(16-13-35)71(5)29-38-28-65-51-47(68-38)50(62)66-34(2)67-51/h12-13,15-16,20-21,26,28,33,41-44,48,54,63,74,83H,6-11,14,17-19,22-25,27,29-32H2,1-5H3,(H,64,75)(H,69,77)(H,70,76)(H,79,80)(H,81,82)(H2,62,65,66,67)/t33-,41?,42+,43+,44+,48?,54-,57+,58+,59-,60+/m1/s1
• InChIKey: DQSQEKHCBBSAGT-QJPHYNMASA-N
• XLogP: 4.78
• TPSA: 332.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.48
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 59921937) is (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nc(N)c2nc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)NCCSCC4=C(C(=O)O)N5C(=O)C(NC(=O)CCCCCCCNC[C@@]6(O)[C@H](C)C[C@H]7C8CCC9=CC(=O)C=C[C@]9(C)[C@@]8(F)[C@@H](O)C[C@@]76C)[C@H]5SC4)C(=O)O)cc3)cnc2n1.

What is the InChIKey of (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DQSQEKHCBBSAGT-QJPHYNMASA-N. The full InChI is InChI=1S/C60H78FN11O11S2/c1-33-25-42-41-17-14-37-26-40(73)20-21-57(37,3)60(41,61)44(74)27-58(42,4)59(33,83)32-63-22-10-8-6-7-9-11-46(76)70-48-53(78)72-49(56(81)82)36(31-85-54(48)72)30-84-24-23-64-45(75)19-18-43(55(79)80)69-52(77)35-12-15-39(16-13-35)71(5)29-38-28-65-51-47(68-38)50(62)66-34(2)67-51/h12-13,15-16,20-21,26,28,33,41-44,48,54,63,74,83H,6-11,14,17-19,22-25,27,29-32H2,1-5H3,(H,64,75)(H,69,77)(H,70,76)(H,79,80)(H,81,82)(H2,62,65,66,67)/t33-,41?,42+,43+,44+,48?,54-,57+,58+,59-,60+/m1/s1.

What are the key properties of (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1212.48 g/mol, XLogP of 4.78, 26 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[2-[[(4S)-4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-carboxybutanoyl]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]phenanthren-17-yl]methylamino]octanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 59921937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).