(7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C28H33NO9 — CID 162883137

IUPAC(7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC[C@@]1(O)C[C@@H](O[C@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c2cc3c(c(O)c2[C@H]1O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)14-9-15-21(26(34)22(14)27(28)35)25(33)20-13(24(15)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16+,18-,19+,23+,27-,28-/m1/s1
InChIKeyKINWCWBLNJXBPJ-HVHCXOLOSA-N
MW527.57 g/mol
LogP1.94
Rot. Bonds4

About (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 162883137) has the molecular formula C28H33NO9 and a molecular weight of 527.57 g/mol. Its IUPAC name is (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID162883137
Molecular FormulaC28H33NO9
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name(7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC[C@@]1(O)C[C@@H](O[C@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c2cc3c(c(O)c2[C@H]1O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)14-9-15-21(26(34)22(14)27(28)35)25(33)20-13(24(15)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16+,18-,19+,23+,27-,28-/m1/s1
InChIKeyKINWCWBLNJXBPJ-HVHCXOLOSA-N
XLogP1.94
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

(7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163026531
methyl (1R,2R,4S)-4-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 124584084
methyl (1R,2R,4S)-4-[(2R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 59603121
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10051657
10-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 53463335
(7S,9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 5287662
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163114149
methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate
CID 163115692
(7S,9R,10R)-7-[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-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162996227
(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
CID 90657517
methyl (1R,2R,4S)-4-[(2S,4S,5S,6R)-4-(dimethylamino)-5-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 124747801
methyl (1R,2R,4S)-4-[(5S,6S)-4-(dimethylamino)-5-[(2R,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 123134262

Frequently Asked Questions

What is the IUPAC name of (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 162883137) is (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC[C@@]1(O)C[C@@H](O[C@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c2cc3c(c(O)c2[C@H]1O)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is KINWCWBLNJXBPJ-HVHCXOLOSA-N. The full InChI is InChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)14-9-15-21(26(34)22(14)27(28)35)25(33)20-13(24(15)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16+,18-,19+,23+,27-,28-/m1/s1.
What are the key properties of (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 527.57 g/mol, XLogP of 1.94, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 162883137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).