[[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] octane-1-sulfonate

C35H45NO14S — CID 87122292

IUPAC[[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] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)ONC1CC(O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O
InChIInChI=1S/C35H45NO14S/c1-4-5-6-7-8-9-13-51(45,46)50-36-21-14-25(48-18(2)30(21)39)49-23-16-35(44,24(38)17-37)15-20-27(23)34(43)29-28(32(20)41)31(40)19-11-10-12-22(47-3)26(19)33(29)42/h10-12,18,21,23,25,30,36-37,39,41,43-44H,4-9,13-17H2,1-3H3/t18?,21?,23-,25?,30?,35-/m0/s1
InChIKeyVRVXHZLAEKXAAD-HFBAMPEWSA-N
MW735.80 g/mol
LogP2.25
Rot. Bonds15

About [[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] octane-1-sulfonate

[[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] octane-1-sulfonate (PubChem CID 87122292) has the molecular formula C35H45NO14S and a molecular weight of 735.80 g/mol. Its IUPAC name is [[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] octane-1-sulfonate.

Molecular Properties

Compound Name[[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] octane-1-sulfonate
PubChem CID87122292
Molecular FormulaC35H45NO14S
Molecular Weight735.80 g/mol
Exact Mass735.26
IUPAC Name[[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] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)ONC1CC(O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O
InChIInChI=1S/C35H45NO14S/c1-4-5-6-7-8-9-13-51(45,46)50-36-21-14-25(48-18(2)30(21)39)49-23-16-35(44,24(38)17-37)15-20-27(23)34(43)29-28(32(20)41)31(40)19-11-10-12-22(47-3)26(19)33(29)42/h10-12,18,21,23,25,30,36-37,39,41,43-44H,4-9,13-17H2,1-3H3/t18?,21?,23-,25?,30?,35-/m0/s1
InChIKeyVRVXHZLAEKXAAD-HFBAMPEWSA-N
XLogP2.25
TPSA235.45 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.80
LogP ≤ 52.25
H-Bond Donors ≤ 56
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[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] octane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

[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
N-amino-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]amino]octanamide
CID 70571668
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
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]amino] 2-hydroxypropanoate
CID 174587667
[[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] 2,2,2-trifluoroacetate
CID 174792162
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]-4-methylbenzenesulfonamide
CID 175521160
(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
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
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 68811706
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70539156
N-[(2S,3S,4S)-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]-4-oxohexanamide
CID 155711049

Frequently Asked Questions

What is the IUPAC name of [[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] octane-1-sulfonate?
The IUPAC name of [[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] octane-1-sulfonate (CID 87122292) is [[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] octane-1-sulfonate.
What is the SMILES notation for [[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] octane-1-sulfonate?
The canonical SMILES for [[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] octane-1-sulfonate is CCCCCCCCS(=O)(=O)ONC1CC(O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O.
What is the InChIKey of [[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] octane-1-sulfonate?
The InChIKey is VRVXHZLAEKXAAD-HFBAMPEWSA-N. The full InChI is InChI=1S/C35H45NO14S/c1-4-5-6-7-8-9-13-51(45,46)50-36-21-14-25(48-18(2)30(21)39)49-23-16-35(44,24(38)17-37)15-20-27(23)34(43)29-28(32(20)41)31(40)19-11-10-12-22(47-3)26(19)33(29)42/h10-12,18,21,23,25,30,36-37,39,41,43-44H,4-9,13-17H2,1-3H3/t18?,21?,23-,25?,30?,35-/m0/s1.
What are the key properties of [[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] octane-1-sulfonate?
[[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] octane-1-sulfonate has a molecular weight of 735.80 g/mol, XLogP of 2.25, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[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] octane-1-sulfonate is sourced from PubChem (CID 87122292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).