(9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C39H56N4O11 — CID 71191239

IUPAC(9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3O[C@H]1C[C@@H](NCCCCNCCCCNCCCCN)[C@H](O)C(C)O1
InChIInChI=1S/C39H56N4O11/c1-22-34(46)25(43-17-8-7-16-42-15-6-5-14-41-13-4-3-12-40)18-29(53-22)54-27-20-39(51,28(45)21-44)19-24-31(27)38(50)33-32(36(24)48)35(47)23-10-9-11-26(52-2)30(23)37(33)49/h9-11,22,25,27,29,34,41-44,46,48,50-51H,3-8,12-21,40H2,1-2H3/t22?,25-,27?,29+,34-,39+/m1/s1
InChIKeyWFGFZRVHHIQUHB-KKPYMEBJSA-N
MW756.89 g/mol
LogP1.11
Rot. Bonds20

About (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 71191239) has the molecular formula C39H56N4O11 and a molecular weight of 756.89 g/mol. Its IUPAC name is (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID71191239
Molecular FormulaC39H56N4O11
Molecular Weight756.89 g/mol
Exact Mass756.39
IUPAC Name(9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3O[C@H]1C[C@@H](NCCCCNCCCCNCCCCN)[C@H](O)C(C)O1
InChIInChI=1S/C39H56N4O11/c1-22-34(46)25(43-17-8-7-16-42-15-6-5-14-41-13-4-3-12-40)18-29(53-22)54-27-20-39(51,28(45)21-44)19-24-31(27)38(50)33-32(36(24)48)35(47)23-10-9-11-26(52-2)30(23)37(33)49/h9-11,22,25,27,29,34,41-44,46,48,50-51H,3-8,12-21,40H2,1-2H3/t22?,25-,27?,29+,34-,39+/m1/s1
InChIKeyWFGFZRVHHIQUHB-KKPYMEBJSA-N
XLogP1.11
TPSA242.16 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.89
LogP ≤ 51.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(3-hydroxypropylamino)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70193024
[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
(7S,9S)-7-[(4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[2-[[(2S,4R,6S)-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]amino]acetyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 154726950
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
2,3-bis[[[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]amino]oxy]butanedioic acid
CID 174960668
(7S,9S)-7-[(2S,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 3085300
(9S)-7-[(2R)-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 129010226
(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
(7S,9S)-7-[(2S)-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 59360012
(7R,9R)-7-[(4S,5S,6S)-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 121459604
(7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-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 177369346

Frequently Asked Questions

What is the IUPAC name of (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-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 71191239) is (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3O[C@H]1C[C@@H](NCCCCNCCCCNCCCCN)[C@H](O)C(C)O1.
What is the InChIKey of (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is WFGFZRVHHIQUHB-KKPYMEBJSA-N. The full InChI is InChI=1S/C39H56N4O11/c1-22-34(46)25(43-17-8-7-16-42-15-6-5-14-41-13-4-3-12-40)18-29(53-22)54-27-20-39(51,28(45)21-44)19-24-31(27)38(50)33-32(36(24)48)35(47)23-10-9-11-26(52-2)30(23)37(33)49/h9-11,22,25,27,29,34,41-44,46,48,50-51H,3-8,12-21,40H2,1-2H3/t22?,25-,27?,29+,34-,39+/m1/s1.
What are the key properties of (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
(9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 756.89 g/mol, XLogP of 1.11, 20 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 71191239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).