4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid

C55H70F2N4O12S — CID 155245472

About 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid

4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid (PubChem CID 155245472) has the molecular formula C55H70F2N4O12S and a molecular weight of 1049.24 g/mol. Its IUPAC name is 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid
• PubChem CID: 155245472
• Molecular Formula: C55H70F2N4O12S
• Molecular Weight: 1049.24 g/mol
• Exact Mass: 1048.47
• IUPAC Name: 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid
• SMILES: CCCCC(C)SC(CC(=O)O)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([C@@H](C)c2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1
• InChI: InChI=1S/C55H70F2N4O12S/c1-8-9-10-29(2)74-42(26-47(67)68)50(71)58-22-20-46(66)59-31(4)48(69)60-32(5)49(70)61-36-17-15-34(16-18-36)30(3)33-11-13-35(14-12-33)51-72-45-25-38-39-24-41(56)40-23-37(63)19-21-52(40,6)54(39,57)43(64)27-53(38,7)55(45,73-51)44(65)28-62/h11-19,21,23,29-32,38-39,41-43,45,51,62,64H,8-10,20,22,24-28H2,1-7H3,(H,58,71)(H,59,66)(H,60,69)(H,61,70)(H,67,68)/t29?,30-,31-,32-,38-,39-,41-,42?,43-,45+,51+,52-,53-,54-,55+/m0/s1
• InChIKey: QSEKZBWLFJKZFK-LMQGUPAYSA-N
• XLogP: 6.09
• TPSA: 246.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.24
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid (CID 155245472) is 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid is CCCCC(C)SC(CC(=O)O)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([C@@H](C)c2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1.

What is the InChIKey of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The InChIKey is QSEKZBWLFJKZFK-LMQGUPAYSA-N. The full InChI is InChI=1S/C55H70F2N4O12S/c1-8-9-10-29(2)74-42(26-47(67)68)50(71)58-22-20-46(66)59-31(4)48(69)60-32(5)49(70)61-36-17-15-34(16-18-36)30(3)33-11-13-35(14-12-33)51-72-45-25-38-39-24-41(56)40-23-37(63)19-21-52(40,6)54(39,57)43(64)27-53(38,7)55(45,73-51)44(65)28-62/h11-19,21,23,29-32,38-39,41-43,45,51,62,64H,8-10,20,22,24-28H2,1-7H3,(H,58,71)(H,59,66)(H,60,69)(H,61,70)(H,67,68)/t29?,30-,31-,32-,38-,39-,41-,42?,43-,45+,51+,52-,53-,54-,55+/m0/s1.

What are the key properties of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid has a molecular weight of 1049.24 g/mol, XLogP of 6.09, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 155245472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).