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

C33H39NO12 — CID 59835340

IUPAC(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCN[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O[C@@H]1CCCCO1
InChIInChI=1S/C33H39NO12/c1-15-32(46-22-9-4-5-10-43-22)18(34-2)11-23(44-15)45-20-13-33(41,21(36)14-35)12-17-25(20)31(40)27-26(29(17)38)28(37)16-7-6-8-19(42-3)24(16)30(27)39/h6-8,15,18,20,22-23,32,34-35,38,40-41H,4-5,9-14H2,1-3H3/t15-,18-,20-,22+,23-,32+,33-/m0/s1
InChIKeyBTZLFNYZLDZTGM-NTJZBISZSA-N
MW641.67 g/mol
LogP1.81
Rot. Bonds8

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

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 59835340) has the molecular formula C33H39NO12 and a molecular weight of 641.67 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID59835340
Molecular FormulaC33H39NO12
Molecular Weight641.67 g/mol
Exact Mass641.25
IUPAC Name(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCN[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O[C@@H]1CCCCO1
InChIInChI=1S/C33H39NO12/c1-15-32(46-22-9-4-5-10-43-22)18(34-2)11-23(44-15)45-20-13-33(41,21(36)14-35)12-17-25(20)31(40)27-26(29(17)38)28(37)16-7-6-8-19(42-3)24(16)30(27)39/h6-8,15,18,20,22-23,32,34-35,38,40-41H,4-5,9-14H2,1-3H3/t15-,18-,20-,22+,23-,32+,33-/m0/s1
InChIKeyBTZLFNYZLDZTGM-NTJZBISZSA-N
XLogP1.81
TPSA190.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.67
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

(7S,9S)-7-[(2S,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13002184
(7R,9S)-7-[4-amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 90662360
tert-butyl N-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 66657117
N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 23630405
[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamic acid
CID 70405711
(9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 118584244
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 13002173
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
(7S,9S)-7-[(4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 130346505
[(2S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]azanium chloride
CID 177485849
(7S,9S)-7-[(6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 146981399
(7S,9R)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92849511

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 59835340) is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-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(OC)cccc2C4=O)O[C@@H](C)[C@H]1O[C@@H]1CCCCO1.
What is the InChIKey of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is BTZLFNYZLDZTGM-NTJZBISZSA-N. The full InChI is InChI=1S/C33H39NO12/c1-15-32(46-22-9-4-5-10-43-22)18(34-2)11-23(44-15)45-20-13-33(41,21(36)14-35)12-17-25(20)31(40)27-26(29(17)38)28(37)16-7-6-8-19(42-3)24(16)30(27)39/h6-8,15,18,20,22-23,32,34-35,38,40-41H,4-5,9-14H2,1-3H3/t15-,18-,20-,22+,23-,32+,33-/m0/s1.
What are the key properties of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 641.67 g/mol, XLogP of 1.81, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 59835340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).