[2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate

C36H43NO14 — CID 167159774

IUPAC[2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)CC3OC1CC(NCCCC(C)(OC(C)=O)OC(C)=O)C(O)C(C)O1
InChIInChI=1S/C36H43NO14/c1-16-31(42)22(37-11-7-10-36(4,50-17(2)39)51-18(3)40)14-26(48-16)49-25-13-19(23(41)15-38)12-21-28(25)35(46)30-29(33(21)44)32(43)20-8-6-9-24(47-5)27(20)34(30)45/h6,8-9,16,19,22,25-26,31,37-38,42,44,46H,7,10-15H2,1-5H3
InChIKeyROGMVSFGQHYMGN-UHFFFAOYSA-N
MW713.73 g/mol
LogP2.14
Rot. Bonds12

About [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate

[2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate (PubChem CID 167159774) has the molecular formula C36H43NO14 and a molecular weight of 713.73 g/mol. Its IUPAC name is [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate
PubChem CID167159774
Molecular FormulaC36H43NO14
Molecular Weight713.73 g/mol
Exact Mass713.27
IUPAC Name[2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)CC3OC1CC(NCCCC(C)(OC(C)=O)OC(C)=O)C(O)C(C)O1
InChIInChI=1S/C36H43NO14/c1-16-31(42)22(37-11-7-10-36(4,50-17(2)39)51-18(3)40)14-26(48-16)49-25-13-19(23(41)15-38)12-21-28(25)35(46)30-29(33(21)44)32(43)20-8-6-9-24(47-5)27(20)34(30)45/h6,8-9,16,19,22,25-26,31,37-38,42,44,46H,7,10-15H2,1-5H3
InChIKeyROGMVSFGQHYMGN-UHFFFAOYSA-N
XLogP2.14
TPSA224.45 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.73
LogP ≤ 52.14
H-Bond Donors ≤ 55
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate with MolForge

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Related Compounds

(10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 70292630
9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CID 145125378
(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
(8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-6-methyl-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 59835284
(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
(8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 59835384
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
methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate
CID 155801988
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
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,5S,6S)-5-hydroxy-6-methyl-4-(methylsulfanylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 144625709
(8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 58756541
[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

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate?
The IUPAC name of [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate (CID 167159774) is [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate.
What is the SMILES notation for [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate?
The canonical SMILES for [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)CC3OC1CC(NCCCC(C)(OC(C)=O)OC(C)=O)C(O)C(C)O1.
What is the InChIKey of [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate?
The InChIKey is ROGMVSFGQHYMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO14/c1-16-31(42)22(37-11-7-10-36(4,50-17(2)39)51-18(3)40)14-26(48-16)49-25-13-19(23(41)15-38)12-21-28(25)35(46)30-29(33(21)44)32(43)20-8-6-9-24(47-5)27(20)34(30)45/h6,8-9,16,19,22,25-26,31,37-38,42,44,46H,7,10-15H2,1-5H3.
What are the key properties of [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate?
[2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate has a molecular weight of 713.73 g/mol, XLogP of 2.14, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate is sourced from PubChem (CID 167159774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).