(8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one

C27H30N2O9 — CID 136811098

About (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one

(8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one (PubChem CID 136811098) has the molecular formula C27H30N2O9 and a molecular weight of 526.54 g/mol. Its IUPAC name is (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one.

Molecular Properties

• Compound Name: (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one
• PubChem CID: 136811098
• Molecular Formula: C27H30N2O9
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.20
• IUPAC Name: (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one
• SMILES: [H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@H](O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C3
• InChI: InChI=1S/C27H30N2O9/c1-10-23(31)14(28)7-17(37-10)38-16-9-27(35,11(2)30)8-13-19(16)26(34)20-21(25(13)33)24(32)12-5-4-6-15(36-3)18(12)22(20)29/h4-6,10,14,16-17,23,29,31,33-35H,7-9,28H2,1-3H3/b29-22+/t10-,14+,16+,17-,23-,27-/m0/s1
• InChIKey: BLLIIPIJZPKUEG-CUMRQRDASA-N
• XLogP: 1.21
• TPSA: 192.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one?

The IUPAC name of (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one (CID 136811098) is (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one.

What is the SMILES notation for (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one?

The canonical SMILES for (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one is [H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@H](O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C3.

What is the InChIKey of (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one?

The InChIKey is BLLIIPIJZPKUEG-CUMRQRDASA-N. The full InChI is InChI=1S/C27H30N2O9/c1-10-23(31)14(28)7-17(37-10)38-16-9-27(35,11(2)30)8-13-19(16)26(34)20-21(25(13)33)24(32)12-5-4-6-15(36-3)18(12)22(20)29/h4-6,10,14,16-17,23,29,31,33-35H,7-9,28H2,1-3H3/b29-22+/t10-,14+,16+,17-,23-,27-/m0/s1.

What are the key properties of (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one?

(8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one has a molecular weight of 526.54 g/mol, XLogP of 1.21, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one is sourced from PubChem (CID 136811098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).