8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid

C40H51NO15S2 — CID 153020676

About 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid

8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid (PubChem CID 153020676) has the molecular formula C40H51NO15S2 and a molecular weight of 849.97 g/mol. Its IUPAC name is 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid.

Molecular Properties

• Compound Name: 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid
• PubChem CID: 153020676
• Molecular Formula: C40H51NO15S2
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.27
• IUPAC Name: 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCCSSCCCCCCC(C)(C)C(=O)O)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C40H51NO15S2/c1-20-32(44)23(41-38(51)54-13-15-58-57-14-8-6-5-7-12-39(2,3)37(49)50)16-27(55-20)56-25-18-40(52,26(43)19-42)17-22-29(25)36(48)31-30(34(22)46)33(45)21-10-9-11-24(53-4)28(21)35(31)47/h9-11,20,23,25,27,32,42,44,46,48,52H,5-8,12-19H2,1-4H3,(H,41,51)(H,49,50)/t20-,23-,25-,27-,32+,40-/m0/s1
• InChIKey: VBWJOYYDOGFVEW-VKSXHCTGSA-N
• XLogP: 4.21
• TPSA: 255.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid?

The IUPAC name of 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid (CID 153020676) is 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid.

What is the SMILES notation for 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid?

The canonical SMILES for 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCCSSCCCCCCC(C)(C)C(=O)O)[C@H](O)[C@H](C)O1.

What is the InChIKey of 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid?

The InChIKey is VBWJOYYDOGFVEW-VKSXHCTGSA-N. The full InChI is InChI=1S/C40H51NO15S2/c1-20-32(44)23(41-38(51)54-13-15-58-57-14-8-6-5-7-12-39(2,3)37(49)50)16-27(55-20)56-25-18-40(52,26(43)19-42)17-22-29(25)36(48)31-30(34(22)46)33(45)21-10-9-11-24(53-4)28(21)35(31)47/h9-11,20,23,25,27,32,42,44,46,48,52H,5-8,12-19H2,1-4H3,(H,41,51)(H,49,50)/t20-,23-,25-,27-,32+,40-/m0/s1.

What are the key properties of 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid?

8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid has a molecular weight of 849.97 g/mol, XLogP of 4.21, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid is sourced from PubChem (CID 153020676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).