carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide

C52H63FN2O12S — CID 159605806

About carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide

carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide (PubChem CID 159605806) has the molecular formula C52H63FN2O12S and a molecular weight of 959.14 g/mol. Its IUPAC name is carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide.

Molecular Properties

• Compound Name: carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide
• PubChem CID: 159605806
• Molecular Formula: C52H63FN2O12S
• Molecular Weight: 959.14 g/mol
• Exact Mass: 958.41
• IUPAC Name: carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide
• SMILES: CSC(C)C(=O)CCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1ccc(CCc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cn2)cc1.O=C=O
• InChI: InChI=1S/C51H63FN2O10S.CO2/c1-29(22-37(56)8-7-9-41(58)31(3)65-6)46(62)54-30(2)42(59)23-33-12-10-32(11-13-33)14-17-36-18-15-34(27-53-36)47-63-45-25-40-39-19-16-35-24-38(57)20-21-48(35,4)50(39,52)43(60)26-49(40,5)51(45,64-47)44(61)28-55;2-1-3/h10-13,15,18,20-21,24,27,29-31,39-40,43,45,47,55,60H,7-9,14,16-17,19,22-23,25-26,28H2,1-6H3,(H,54,62);/t29-,30+,31?,39+,40+,43+,45-,47-,48+,49+,50+,51-;/m1./s1
• InChIKey: MMBJKOSQRKVJIC-KRZBTVCPSA-N
• XLogP: 5.68
• TPSA: 220.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.14
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide?

The IUPAC name of carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide (CID 159605806) is carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide.

What is the SMILES notation for carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide?

The canonical SMILES for carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide is CSC(C)C(=O)CCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1ccc(CCc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cn2)cc1.O=C=O.

What is the InChIKey of carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide?

The InChIKey is MMBJKOSQRKVJIC-KRZBTVCPSA-N. The full InChI is InChI=1S/C51H63FN2O10S.CO2/c1-29(22-37(56)8-7-9-41(58)31(3)65-6)46(62)54-30(2)42(59)23-33-12-10-32(11-13-33)14-17-36-18-15-34(27-53-36)47-63-45-25-40-39-19-16-35-24-38(57)20-21-48(35,4)50(39,52)43(60)26-49(40,5)51(45,64-47)44(61)28-55;2-1-3/h10-13,15,18,20-21,24,27,29-31,39-40,43,45,47,55,60H,7-9,14,16-17,19,22-23,25-26,28H2,1-6H3,(H,54,62);/t29-,30+,31?,39+,40+,43+,45-,47-,48+,49+,50+,51-;/m1./s1.

What are the key properties of carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide?

carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide has a molecular weight of 959.14 g/mol, XLogP of 5.68, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(2R)-N-[(2S)-4-[4-[2-[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-pyridinyl]ethyl]phenyl]-3-oxobutan-2-yl]-2-methyl-9-methylsulfanyl-4,8-dioxodecanamide is sourced from PubChem (CID 159605806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).