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

C40H53NO13 — CID 163093345

IUPAC(9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@@H](N(C)C)[C@H](O[C@H]2CC[C@H](O[C@@H]4CC[C@@H](O)[C@@H](C)O4)[C@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C40H53NO13/c1-7-40(48)16-15-22-31(37(47)33-32(35(22)45)36(46)30-21(34(33)44)9-8-10-25(30)43)39(40)54-29-17-23(41(5)6)38(20(4)51-29)53-28-14-12-26(19(3)50-28)52-27-13-11-24(42)18(2)49-27/h8-10,18-20,23-24,26-29,38-39,42-43,45,47-48H,7,11-17H2,1-6H3/t18-,19+,20+,23-,24-,26+,27-,28+,29-,38-,39-,40-/m1/s1
InChIKeyHBOXKYFBCPFWOK-BQYXAPRVSA-N
MW755.86 g/mol
LogP3.97
Rot. Bonds8

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

(9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 163093345) has the molecular formula C40H53NO13 and a molecular weight of 755.86 g/mol. Its IUPAC name is (9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID163093345
Molecular FormulaC40H53NO13
Molecular Weight755.86 g/mol
Exact Mass755.35
IUPAC Name(9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@@H](N(C)C)[C@H](O[C@H]2CC[C@H](O[C@@H]4CC[C@@H](O)[C@@H](C)O4)[C@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C40H53NO13/c1-7-40(48)16-15-22-31(37(47)33-32(35(22)45)36(46)30-21(34(33)44)9-8-10-25(30)43)39(40)54-29-17-23(41(5)6)38(20(4)51-29)53-28-14-12-26(19(3)50-28)52-27-13-11-24(42)18(2)49-27/h8-10,18-20,23-24,26-29,38-39,42-43,45,47-48H,7,11-17H2,1-6H3/t18-,19+,20+,23-,24-,26+,27-,28+,29-,38-,39-,40-/m1/s1
InChIKeyHBOXKYFBCPFWOK-BQYXAPRVSA-N
XLogP3.97
TPSA193.91 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.86
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

(9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162908383
(9R,10R)-10-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162862741
(7S,9R,10R)-7,10-bis[[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162922135
(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10033223
(7S,9R,10R)-7-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163052764
(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
(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-10-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163051032
(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
methyl (1R,2R,4S)-4-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 162867022
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
7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-4H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162938143
(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

Frequently Asked Questions

What is the IUPAC name of (9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 163093345) is (9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@@H](N(C)C)[C@H](O[C@H]2CC[C@H](O[C@@H]4CC[C@@H](O)[C@@H](C)O4)[C@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of (9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is HBOXKYFBCPFWOK-BQYXAPRVSA-N. The full InChI is InChI=1S/C40H53NO13/c1-7-40(48)16-15-22-31(37(47)33-32(35(22)45)36(46)30-21(34(33)44)9-8-10-25(30)43)39(40)54-29-17-23(41(5)6)38(20(4)51-29)53-28-14-12-26(19(3)50-28)52-27-13-11-24(42)18(2)49-27/h8-10,18-20,23-24,26-29,38-39,42-43,45,47-48H,7,11-17H2,1-6H3/t18-,19+,20+,23-,24-,26+,27-,28+,29-,38-,39-,40-/m1/s1.
What are the key properties of (9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
(9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 755.86 g/mol, XLogP of 3.97, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 163093345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).