4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid

C42H46F2N2O10S2 — CID 158771013

About 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid

4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid (PubChem CID 158771013) has the molecular formula C42H46F2N2O10S2 and a molecular weight of 840.96 g/mol. Its IUPAC name is 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid
• PubChem CID: 158771013
• Molecular Formula: C42H46F2N2O10S2
• Molecular Weight: 840.96 g/mol
• Exact Mass: 840.26
• IUPAC Name: 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid
• SMILES: CSC(CC(=O)O)C(=O)NCCC(=O)Nc1cccc(Sc2ccc([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)c1
• InChI: InChI=1S/C42H46F2N2O10S2/c1-39-13-11-24(48)16-29(39)30(43)17-28-27-18-34-42(33(50)21-47,40(27,2)20-32(49)41(28,39)44)56-38(55-34)22-7-9-25(10-8-22)58-26-6-4-5-23(15-26)46-35(51)12-14-45-37(54)31(57-3)19-36(52)53/h4-11,13,15-16,27-28,30-32,34,38,47,49H,12,14,17-21H2,1-3H3,(H,45,54)(H,46,51)(H,52,53)/t27-,28-,30-,31?,32-,34+,38+,39-,40-,41-,42+/m0/s1
• InChIKey: IPWCBEXZCXNMBF-GJLGGJGFSA-N
• XLogP: 5.13
• TPSA: 188.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.96
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid (CID 158771013) is 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid is CSC(CC(=O)O)C(=O)NCCC(=O)Nc1cccc(Sc2ccc([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)c1.

What is the InChIKey of 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid?

The InChIKey is IPWCBEXZCXNMBF-GJLGGJGFSA-N. The full InChI is InChI=1S/C42H46F2N2O10S2/c1-39-13-11-24(48)16-29(39)30(43)17-28-27-18-34-42(33(50)21-47,40(27,2)20-32(49)41(28,39)44)56-38(55-34)22-7-9-25(10-8-22)58-26-6-4-5-23(15-26)46-35(51)12-14-45-37(54)31(57-3)19-36(52)53/h4-11,13,15-16,27-28,30-32,34,38,47,49H,12,14,17-21H2,1-3H3,(H,45,54)(H,46,51)(H,52,53)/t27-,28-,30-,31?,32-,34+,38+,39-,40-,41-,42+/m0/s1.

What are the key properties of 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid?

4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid has a molecular weight of 840.96 g/mol, XLogP of 5.13, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[3-[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]sulfanylanilino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 158771013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).