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

C60H88N2O25 — CID 162883571

IUPAC(7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-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]3C[C@@H](O)[C@@H](O[C@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@@H](N(C)C)[C@@H](O[C@H]2C[C@@H](O)[C@@H](O[C@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@@H](C)O2)[C@@H](C)O1)C(=O)c1c(O)ccc(O)c1C3=O
InChIInChI=1S/C60H88N2O25/c1-12-60(75)21-36(82-37-15-28(61(8)9)55(24(4)78-37)83-41-19-34(67)57(26(6)80-41)85-39-17-32(65)49(69)22(2)76-39)45-48(54(74)47-46(53(45)73)51(71)43-30(63)13-14-31(64)44(43)52(47)72)59(60)87-38-16-29(62(10)11)56(25(5)79-38)84-42-20-35(68)58(27(7)81-42)86-40-18-33(66)50(70)23(3)77-40/h13-14,22-29,32-42,49-50,55-59,63-70,73-75H,12,15-21H2,1-11H3/t22-,23-,24-,25-,26-,27-,28-,29-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,49+,50+,55+,56+,57+,58+,59-,60+/m1/s1
InChIKeyBUFDUWWSTPPVQS-BPMFARCPSA-N
MW1237.35 g/mol
LogP1.32
Rot. Bonds15

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

(7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 162883571) has the molecular formula C60H88N2O25 and a molecular weight of 1237.35 g/mol. Its IUPAC name is (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID162883571
Molecular FormulaC60H88N2O25
Molecular Weight1237.35 g/mol
Exact Mass1236.57
IUPAC Name(7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-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]3C[C@@H](O)[C@@H](O[C@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@@H](N(C)C)[C@@H](O[C@H]2C[C@@H](O)[C@@H](O[C@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@@H](C)O2)[C@@H](C)O1)C(=O)c1c(O)ccc(O)c1C3=O
InChIInChI=1S/C60H88N2O25/c1-12-60(75)21-36(82-37-15-28(61(8)9)55(24(4)78-37)83-41-19-34(67)57(26(6)80-41)85-39-17-32(65)49(69)22(2)76-39)45-48(54(74)47-46(53(45)73)51(71)43-30(63)13-14-31(64)44(43)52(47)72)59(60)87-38-16-29(62(10)11)56(25(5)79-38)84-42-20-35(68)58(27(7)81-42)86-40-18-33(66)50(70)23(3)77-40/h13-14,22-29,32-42,49-50,55-59,63-70,73-75H,12,15-21H2,1-11H3/t22-,23-,24-,25-,26-,27-,28-,29-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,49+,50+,55+,56+,57+,58+,59-,60+/m1/s1
InChIKeyBUFDUWWSTPPVQS-BPMFARCPSA-N
XLogP1.32
TPSA373.91 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.35
LogP ≤ 51.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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

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Related Compounds

(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
10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 11757496
methyl (1S,2R,4S)-4-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 44584032
methyl (1R,2R,4S)-4-[(2R,4S,5S,6R)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 162951762
(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
(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)-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-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162996227
(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
(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)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 90476879

Frequently Asked Questions

What is the IUPAC name of (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 162883571) is (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-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]3C[C@@H](O)[C@@H](O[C@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@@H](N(C)C)[C@@H](O[C@H]2C[C@@H](O)[C@@H](O[C@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@@H](C)O2)[C@@H](C)O1)C(=O)c1c(O)ccc(O)c1C3=O.
What is the InChIKey of (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is BUFDUWWSTPPVQS-BPMFARCPSA-N. The full InChI is InChI=1S/C60H88N2O25/c1-12-60(75)21-36(82-37-15-28(61(8)9)55(24(4)78-37)83-41-19-34(67)57(26(6)80-41)85-39-17-32(65)49(69)22(2)76-39)45-48(54(74)47-46(53(45)73)51(71)43-30(63)13-14-31(64)44(43)52(47)72)59(60)87-38-16-29(62(10)11)56(25(5)79-38)84-42-20-35(68)58(27(7)81-42)86-40-18-33(66)50(70)23(3)77-40/h13-14,22-29,32-42,49-50,55-59,63-70,73-75H,12,15-21H2,1-11H3/t22-,23-,24-,25-,26-,27-,28-,29-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,49+,50+,55+,56+,57+,58+,59-,60+/m1/s1.
What are the key properties of (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 1237.35 g/mol, XLogP of 1.32, 15 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 162883571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).