(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

C60H71N5O25 — CID 59816528

IUPAC(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NCCCC2OCCN2C(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c2)C(O)C(C)O1
InChIInChI=1S/C60H71N5O25/c1-28-48(72)33(23-43(87-28)88-36-25-60(83,37(67)26-66)24-31-45(36)52(76)47-46(50(31)74)49(73)30-8-6-9-35(84-2)44(30)51(47)75)61-17-7-11-42-65(20-21-85-42)59(82)86-27-29-12-13-34(89-58-55(79)53(77)54(78)56(90-58)57(80)81)32(22-29)63-39(69)16-18-62-38(68)10-4-3-5-19-64-40(70)14-15-41(64)71/h6,8-9,12-15,22,28,33,36,42-43,48,53-56,58,61,66,72,74,76-79,83H,3-5,7,10-11,16-21,23-27H2,1-2H3,(H,62,68)(H,63,69)(H,80,81)/t28?,33?,36?,42?,43?,48?,53-,54-,55+,56-,58+,60-/m0/s1
InChIKeyULEHRMSVNOFOBA-RLQDUWHASA-N
MW1262.24 g/mol
LogP-0.39
Rot. Bonds25

About (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

(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 (PubChem CID 59816528) has the molecular formula C60H71N5O25 and a molecular weight of 1262.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59816528
Molecular FormulaC60H71N5O25
Molecular Weight1262.24 g/mol
Exact Mass1261.44
IUPAC Name(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NCCCC2OCCN2C(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c2)C(O)C(C)O1
InChIInChI=1S/C60H71N5O25/c1-28-48(72)33(23-43(87-28)88-36-25-60(83,37(67)26-66)24-31-45(36)52(76)47-46(50(31)74)49(73)30-8-6-9-35(84-2)44(30)51(47)75)61-17-7-11-42-65(20-21-85-42)59(82)86-27-29-12-13-34(89-58-55(79)53(77)54(78)56(90-58)57(80)81)32(22-29)63-39(69)16-18-62-38(68)10-4-3-5-19-64-40(70)14-15-41(64)71/h6,8-9,12-15,22,28,33,36,42-43,48,53-56,58,61,66,72,74,76-79,83H,3-5,7,10-11,16-21,23-27H2,1-2H3,(H,62,68)(H,63,69)(H,80,81)/t28?,33?,36?,42?,43?,48?,53-,54-,55+,56-,58+,60-/m0/s1
InChIKeyULEHRMSVNOFOBA-RLQDUWHASA-N
XLogP-0.39
TPSA442.88 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.24
LogP ≤ 5-0.39
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

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': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[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
(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
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
3-(2,5-dioxopyrrol-1-yl)-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]propanamide
CID 118154724
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid
CID 58203591
4-[[(2R)-1-[[(2R)-1-[[(2R)-4-amino-1-[4-[[(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]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 155040021
(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
3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-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]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylic acid
CID 90707417
(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
N-[(Z)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 25058411
(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
(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 129054611

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NCCCC2OCCN2C(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c2)C(O)C(C)O1.
What is the InChIKey of (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?
The InChIKey is ULEHRMSVNOFOBA-RLQDUWHASA-N. The full InChI is InChI=1S/C60H71N5O25/c1-28-48(72)33(23-43(87-28)88-36-25-60(83,37(67)26-66)24-31-45(36)52(76)47-46(50(31)74)49(73)30-8-6-9-35(84-2)44(30)51(47)75)61-17-7-11-42-65(20-21-85-42)59(82)86-27-29-12-13-34(89-58-55(79)53(77)54(78)56(90-58)57(80)81)32(22-29)63-39(69)16-18-62-38(68)10-4-3-5-19-64-40(70)14-15-41(64)71/h6,8-9,12-15,22,28,33,36,42-43,48,53-56,58,61,66,72,74,76-79,83H,3-5,7,10-11,16-21,23-27H2,1-2H3,(H,62,68)(H,63,69)(H,80,81)/t28?,33?,36?,42?,43?,48?,53-,54-,55+,56-,58+,60-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1262.24 g/mol, XLogP of -0.39, 25 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59816528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).