(7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

C30H35NO11 — CID 6917994

About (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 6917994) has the molecular formula C30H35NO11 and a molecular weight of 585.61 g/mol. Its IUPAC name is (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 6917994
• Molecular Formula: C30H35NO11
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.22
• IUPAC Name: (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N3CCOCC3)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O
• InChI: InChI=1S/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3/t13-,15-,17-,18-,24+,29+,30+/m0/s1
• InChIKey: OPBPMGYBSDKJBT-DQHLZUIQSA-N
• XLogP: 1.41
• TPSA: 186.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 6917994) is (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N3CCOCC3)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O.

What is the InChIKey of (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is OPBPMGYBSDKJBT-DQHLZUIQSA-N. The full InChI is InChI=1S/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3/t13-,15-,17-,18-,24+,29+,30+/m0/s1.

What are the key properties of (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 585.61 g/mol, XLogP of 1.41, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 6917994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).