[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate

C36H49NO9S — CID 163673195

About [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate

[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate (PubChem CID 163673195) has the molecular formula C36H49NO9S and a molecular weight of 671.85 g/mol. Its IUPAC name is [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate.

Molecular Properties

• Compound Name: [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate
• PubChem CID: 163673195
• Molecular Formula: C36H49NO9S
• Molecular Weight: 671.85 g/mol
• Exact Mass: 671.31
• IUPAC Name: [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate
• SMILES: C[C@@H](O)c1ccc2c(c1)COCCCCCCCN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1C3CO[C@H]4OC[C@@H]1C4C3)Cc1ccccc1)S2(=O)=O
• InChI: InChI=1S/C36H49NO9S/c1-24(38)26-12-13-33-28(17-26)21-43-15-9-4-2-3-8-14-37(47(33,41)42)20-32(39)27(16-25-10-6-5-7-11-25)19-34(40)46-35-29-18-30-31(35)23-45-36(30)44-22-29/h5-7,10-13,17,24,27,29-32,35-36,38-39H,2-4,8-9,14-16,18-23H2,1H3/t24-,27-,29?,30?,31-,32-,35+,36+/m1/s1
• InChIKey: KPMVDAFZBCWIIR-VDHZAYCHSA-N
• XLogP: 4.37
• TPSA: 131.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.85
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate?

The IUPAC name of [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate (CID 163673195) is [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate.

What is the SMILES notation for [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate?

The canonical SMILES for [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate is C[C@@H](O)c1ccc2c(c1)COCCCCCCCN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1C3CO[C@H]4OC[C@@H]1C4C3)Cc1ccccc1)S2(=O)=O.

What is the InChIKey of [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate?

The InChIKey is KPMVDAFZBCWIIR-VDHZAYCHSA-N. The full InChI is InChI=1S/C36H49NO9S/c1-24(38)26-12-13-33-28(17-26)21-43-15-9-4-2-3-8-14-37(47(33,41)42)20-32(39)27(16-25-10-6-5-7-11-25)19-34(40)46-35-29-18-30-31(35)23-45-36(30)44-22-29/h5-7,10-13,17,24,27,29-32,35-36,38-39H,2-4,8-9,14-16,18-23H2,1H3/t24-,27-,29?,30?,31-,32-,35+,36+/m1/s1.

What are the key properties of [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate?

[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate has a molecular weight of 671.85 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[15-[(1R)-1-hydroxyethyl]-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]pentanoate is sourced from PubChem (CID 163673195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).