(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione

C31H37NO9 — CID 158042285

About (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 158042285) has the molecular formula C31H37NO9 and a molecular weight of 567.64 g/mol. Its IUPAC name is (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 158042285
• Molecular Formula: C31H37NO9
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.25
• IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: C/C(=C(\CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O)C(C)C
• InChI: InChI=1S/C31H37NO9/c1-13(2)14(3)19(12-33)31(39)10-18-23(21(11-31)41-22-9-20(32)26(34)15(4)40-22)30(38)25-24(29(18)37)27(35)16-7-5-6-8-17(16)28(25)36/h5-8,13,15,20-22,26,33-34,37-39H,9-12,32H2,1-4H3/b19-14-/t15-,20-,21-,22-,26+,31-/m0/s1
• InChIKey: FIMODSMQYHYRCA-JUWJUUBMSA-N
• XLogP: 2.40
• TPSA: 179.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione (CID 158042285) is (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione is C/C(=C(\CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O)C(C)C.

What is the InChIKey of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is FIMODSMQYHYRCA-JUWJUUBMSA-N. The full InChI is InChI=1S/C31H37NO9/c1-13(2)14(3)19(12-33)31(39)10-18-23(21(11-31)41-22-9-20(32)26(34)15(4)40-22)30(38)25-24(29(18)37)27(35)16-7-5-6-8-17(16)28(25)36/h5-8,13,15,20-22,26,33-34,37-39H,9-12,32H2,1-4H3/b19-14-/t15-,20-,21-,22-,26+,31-/m0/s1.

What are the key properties of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 567.64 g/mol, XLogP of 2.40, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 158042285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).