[(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate

C29H31NO11S — CID 10875760

About [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate

[(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate (PubChem CID 10875760) has the molecular formula C29H31NO11S and a molecular weight of 603.62 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate
• PubChem CID: 10875760
• Molecular Formula: C29H31NO11S
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.17
• IUPAC Name: [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate
• SMILES: C[C@@H]1O[C@@H](OC2C[C@](O)(C([14CH3])=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N2CC2)[C@@H]1OS(C)(=O)=O
• InChI: InChI=1S/C29H31NO11S/c1-13-28(41-42(3,37)38)18(30-8-9-30)10-20(39-13)40-19-12-29(36,14(2)31)11-17-21(19)27(35)23-22(26(17)34)24(32)15-6-4-5-7-16(15)25(23)33/h4-7,13,18-20,28,34-36H,8-12H2,1-3H3/t13-,18-,19?,20-,28+,29-/m0/s1/i2+2
• InChIKey: VMDWTZZCNDEKIO-PDHUUVGASA-N
• XLogP: 1.36
• TPSA: 176.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate?

The IUPAC name of [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate (CID 10875760) is [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate.

What is the SMILES notation for [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate?

The canonical SMILES for [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate is C[C@@H]1O[C@@H](OC2C[C@](O)(C([14CH3])=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N2CC2)[C@@H]1OS(C)(=O)=O.

What is the InChIKey of [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate?

The InChIKey is VMDWTZZCNDEKIO-PDHUUVGASA-N. The full InChI is InChI=1S/C29H31NO11S/c1-13-28(41-42(3,37)38)18(30-8-9-30)10-20(39-13)40-19-12-29(36,14(2)31)11-17-21(19)27(35)23-22(26(17)34)24(32)15-6-4-5-7-16(15)25(23)33/h4-7,13,18-20,28,34-36H,8-12H2,1-3H3/t13-,18-,19?,20-,28+,29-/m0/s1/i2+2.

What are the key properties of [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate?

[(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate has a molecular weight of 603.62 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate is sourced from PubChem (CID 10875760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).