carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide

C54H67NO12S — CID 159957975

About carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide

carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide (PubChem CID 159957975) has the molecular formula C54H67NO12S and a molecular weight of 954.19 g/mol. Its IUPAC name is carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide.

Molecular Properties

• Compound Name: carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide
• PubChem CID: 159957975
• Molecular Formula: C54H67NO12S
• Molecular Weight: 954.19 g/mol
• Exact Mass: 953.44
• IUPAC Name: carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide
• SMILES: CSC(C)C(=O)CCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1)C(C)C.O=C=O
• InChI: InChI=1S/C53H67NO10S.CO2/c1-30(2)41(26-38(56)12-9-13-43(58)32(4)65-7)49(62)54-31(3)44(59)24-35-11-8-10-34(23-35)22-33-14-16-36(17-15-33)50-63-47-27-42-40-19-18-37-25-39(57)20-21-51(37,5)48(40)45(60)28-52(42,6)53(47,64-50)46(61)29-55;2-1-3/h8,10-11,14-17,20-21,23,25,30-32,40-42,45,47-48,50,55,60H,9,12-13,18-19,22,24,26-29H2,1-7H3,(H,54,62);/t31-,32?,40-,41-,42-,45-,47+,48+,50+,51-,52-,53+;/m0./s1
• InChIKey: OCYNPZKCEMQNSG-WKBOFLFDSA-N
• XLogP: 6.64
• TPSA: 207.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.19
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide (CID 159957975) is carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide.

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

The canonical SMILES for carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide is CSC(C)C(=O)CCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1)C(C)C.O=C=O.

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

The InChIKey is OCYNPZKCEMQNSG-WKBOFLFDSA-N. The full InChI is InChI=1S/C53H67NO10S.CO2/c1-30(2)41(26-38(56)12-9-13-43(58)32(4)65-7)49(62)54-31(3)44(59)24-35-11-8-10-34(23-35)22-33-14-16-36(17-15-33)50-63-47-27-42-40-19-18-37-25-39(57)20-21-51(37,5)48(40)45(60)28-52(42,6)53(47,64-50)46(61)29-55;2-1-3/h8,10-11,14-17,20-21,23,25,30-32,40-42,45,47-48,50,55,60H,9,12-13,18-19,22,24,26-29H2,1-7H3,(H,54,62);/t31-,32?,40-,41-,42-,45-,47+,48+,50+,51-,52-,53+;/m0./s1.

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

carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide has a molecular weight of 954.19 g/mol, XLogP of 6.64, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(2S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]methyl]phenyl]-3-oxobutan-2-yl]-9-methylsulfanyl-4,8-dioxo-2-propan-2-yldecanamide is sourced from PubChem (CID 159957975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).