(7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H29NO11 — CID 140551586

About (7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 140551586) has the molecular formula C27H29NO11 and a molecular weight of 543.53 g/mol. Its IUPAC name is (7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 140551586
• Molecular Formula: C27H29NO11
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.17
• IUPAC Name: (7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CN[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)OC(C)[C@H]1O
• InChI: InChI=1S/C27H29NO11/c1-10-22(32)13(28-2)6-17(38-10)39-15-8-27(37,16(31)9-29)7-12-19(15)26(36)21-20(24(12)34)23(33)11-4-3-5-14(30)18(11)25(21)35/h3-5,10,13,15,17,22,28-30,32,34,36-37H,6-9H2,1-2H3/t10?,13-,15+,17+,22-,27+/m1/s1
• InChIKey: CBNBXRRAVYJKSY-USIAYRDZSA-N
• XLogP: -0.04
• TPSA: 203.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	7
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,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 140551586) is (7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is CN[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)OC(C)[C@H]1O.

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

The InChIKey is CBNBXRRAVYJKSY-USIAYRDZSA-N. The full InChI is InChI=1S/C27H29NO11/c1-10-22(32)13(28-2)6-17(38-10)39-15-8-27(37,16(31)9-29)7-12-19(15)26(36)21-20(24(12)34)23(33)11-4-3-5-14(30)18(11)25(21)35/h3-5,10,13,15,17,22,28-30,32,34,36-37H,6-9H2,1-2H3/t10?,13-,15+,17+,22-,27+/m1/s1.

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

(7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 543.53 g/mol, XLogP of -0.04, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 140551586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).