(9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C28H31NO10 — CID 58729840

About (9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 58729840) has the molecular formula C28H31NO10 and a molecular weight of 541.55 g/mol. Its IUPAC name is (9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 58729840
• Molecular Formula: C28H31NO10
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.19
• IUPAC Name: (9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3O[C@@H]1CC(C)[C@H](O)[C@H](N)C1
• InChI: InChI=1S/C28H31NO10/c1-11-6-12(7-15(29)23(11)32)39-17-9-28(37,18(31)10-30)8-14-20(17)27(36)22-21(25(14)34)24(33)13-4-3-5-16(38-2)19(13)26(22)35/h3-5,11-12,15,17,23,30,32,34,36-37H,6-10,29H2,1-2H3/t11?,12-,15-,17?,23+,28+/m1/s1
• InChIKey: SYYUQHRCUNIQBS-QEILCLDMSA-N
• XLogP: 0.66
• TPSA: 196.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	0.66
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'}

Frequently Asked Questions

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

The IUPAC name of (9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 58729840) is (9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3O[C@@H]1CC(C)[C@H](O)[C@H](N)C1.

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

The InChIKey is SYYUQHRCUNIQBS-QEILCLDMSA-N. The full InChI is InChI=1S/C28H31NO10/c1-11-6-12(7-15(29)23(11)32)39-17-9-28(37,18(31)10-30)8-14-20(17)27(36)22-21(25(14)34)24(33)13-4-3-5-16(38-2)19(13)26(22)35/h3-5,11-12,15,17,23,30,32,34,36-37H,6-10,29H2,1-2H3/t11?,12-,15-,17?,23+,28+/m1/s1.

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

(9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 541.55 g/mol, XLogP of 0.66, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 58729840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).