[3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate

C50H62N4O20 — CID 159041928

IUPAC[3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NCCCC2OCCN2C(=O)OCc2ccc(OC3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCN)c2)C(O)C(C)O1
InChIInChI=1S/C50H62N4O20/c1-22-40(58)28(17-35(71-22)73-31-19-50(67,32(56)20-55)18-26-37(31)45(63)39-38(43(26)61)42(60)25-6-4-7-30(68-3)36(25)44(39)62)52-13-5-8-34-54(14-15-69-34)49(66)70-21-24-9-10-29(27(16-24)53-33(57)11-12-51)74-48-47(65)46(64)41(59)23(2)72-48/h4,6-7,9-10,16,22-23,28,31,34-35,40-41,46-48,52,55,58-59,61,63-65,67H,5,8,11-15,17-21,51H2,1-3H3,(H,53,57)/t22?,23-,28?,31?,34?,35?,40?,41-,46+,47-,48?,50+/m1/s1
InChIKeyJWEAMHRWVKZBNI-XYMFVUCOSA-N
MW1039.05 g/mol
LogP-0.10
Rot. Bonds17

About [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate

[3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 159041928) has the molecular formula C50H62N4O20 and a molecular weight of 1039.05 g/mol. Its IUPAC name is [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate
PubChem CID159041928
Molecular FormulaC50H62N4O20
Molecular Weight1039.05 g/mol
Exact Mass1038.40
IUPAC Name[3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NCCCC2OCCN2C(=O)OCc2ccc(OC3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCN)c2)C(O)C(C)O1
InChIInChI=1S/C50H62N4O20/c1-22-40(58)28(17-35(71-22)73-31-19-50(67,32(56)20-55)18-26-37(31)45(63)39-38(43(26)61)42(60)25-6-4-7-30(68-3)36(25)44(39)62)52-13-5-8-34-54(14-15-69-34)49(66)70-21-24-9-10-29(27(16-24)53-33(57)11-12-51)74-48-47(65)46(64)41(59)23(2)72-48/h4,6-7,9-10,16,22-23,28,31,34-35,40-41,46-48,52,55,58-59,61,63-65,67H,5,8,11-15,17-21,51H2,1-3H3,(H,53,57)/t22?,23-,28?,31?,34?,35?,40?,41-,46+,47-,48?,50+/m1/s1
InChIKeyJWEAMHRWVKZBNI-XYMFVUCOSA-N
XLogP-0.10
TPSA365.12 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.05
LogP ≤ 5-0.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

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 [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[[2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59816528
(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
(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
(4-aminophenyl)methyl N-[(2S,3S,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]carbamate
CID 67476625
(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
(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
[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)-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
4-[[(3S,4R)-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]-4-oxobutanoic acid
CID 155624542
N-[(2S,3S,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]-4-oxopentanamide
CID 71695794
4-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]butanamide
CID 164841748

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate (CID 159041928) is [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NCCCC2OCCN2C(=O)OCc2ccc(OC3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCN)c2)C(O)C(C)O1.
What is the InChIKey of [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is JWEAMHRWVKZBNI-XYMFVUCOSA-N. The full InChI is InChI=1S/C50H62N4O20/c1-22-40(58)28(17-35(71-22)73-31-19-50(67,32(56)20-55)18-26-37(31)45(63)39-38(43(26)61)42(60)25-6-4-7-30(68-3)36(25)44(39)62)52-13-5-8-34-54(14-15-69-34)49(66)70-21-24-9-10-29(27(16-24)53-33(57)11-12-51)74-48-47(65)46(64)41(59)23(2)72-48/h4,6-7,9-10,16,22-23,28,31,34-35,40-41,46-48,52,55,58-59,61,63-65,67H,5,8,11-15,17-21,51H2,1-3H3,(H,53,57)/t22?,23-,28?,31?,34?,35?,40?,41-,46+,47-,48?,50+/m1/s1.
What are the key properties of [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate?
[3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 1039.05 g/mol, XLogP of -0.10, 17 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminopropanoylamino)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl 2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 159041928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).