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

C40H53NO15 — CID 163054680

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

(7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 163054680) has the molecular formula C40H53NO15 and a molecular weight of 787.86 g/mol. Its IUPAC name is (7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 163054680
• Molecular Formula: C40H53NO15
• Molecular Weight: 787.86 g/mol
• Exact Mass: 787.34
• IUPAC Name: (7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1OC1CC(N(C)C)C(OC2CC(O)C(OC4CCC(O)C(C)O4)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O
• InChI: InChI=1S/C40H53NO15/c1-7-40(50)15-24(45)29-32(36(49)30-31(35(29)48)34(47)28-19(33(30)46)9-8-10-22(28)43)39(40)56-26-13-20(41(5)6)37(17(3)52-26)55-27-14-23(44)38(18(4)53-27)54-25-12-11-21(42)16(2)51-25/h8-10,16-18,20-21,23-27,37-39,42-45,48-50H,7,11-15H2,1-6H3/t16?,17?,18?,20?,21?,23?,24-,25?,26?,27?,37?,38?,39+,40+/m0/s1
• InChIKey: GZJYOCXRDGYDPW-JJRMESFASA-N
• XLogP: 2.43
• TPSA: 234.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.86
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 163054680) is (7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1OC1CC(N(C)C)C(OC2CC(O)C(OC4CCC(O)C(C)O4)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O.

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

The InChIKey is GZJYOCXRDGYDPW-JJRMESFASA-N. The full InChI is InChI=1S/C40H53NO15/c1-7-40(50)15-24(45)29-32(36(49)30-31(35(29)48)34(47)28-19(33(30)46)9-8-10-22(28)43)39(40)56-26-13-20(41(5)6)37(17(3)52-26)55-27-14-23(44)38(18(4)53-27)54-25-12-11-21(42)16(2)51-25/h8-10,16-18,20-21,23-27,37-39,42-45,48-50H,7,11-15H2,1-6H3/t16?,17?,18?,20?,21?,23?,24-,25?,26?,27?,37?,38?,39+,40+/m0/s1.

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

(7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 787.86 g/mol, XLogP of 2.43, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 163054680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).