methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate

C48H50ClNO23 — CID 10819899

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C48H50ClNO23/c1-18-36(56)26(50-47(62)66-17-22-10-11-27(25(49)12-22)72-46-44(70-21(4)54)42(69-20(3)53)41(68-19(2)52)43(73-46)45(61)65-6)13-31(67-18)71-29-15-48(63,30(55)16-51)14-24-33(29)40(60)35-34(38(24)58)37(57)23-8-7-9-28(64-5)32(23)39(35)59/h7-12,18,26,29,31,36,41-44,46,51,56,58,60,63H,13-17H2,1-6H3,(H,50,62)/t18-,26-,29-,31-,36+,41-,42-,43-,44+,46+,48-/m0/s1
InChIKeyAFEHCBUOZNAHCB-IYOVNPGWSA-N
MW1044.36 g/mol
LogP1.69
Rot. Bonds14

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate (PubChem CID 10819899) has the molecular formula C48H50ClNO23 and a molecular weight of 1044.36 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate
PubChem CID10819899
Molecular FormulaC48H50ClNO23
Molecular Weight1044.36 g/mol
Exact Mass1043.25
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C48H50ClNO23/c1-18-36(56)26(50-47(62)66-17-22-10-11-27(25(49)12-22)72-46-44(70-21(4)54)42(69-20(3)53)41(68-19(2)52)43(73-46)45(61)65-6)13-31(67-18)71-29-15-48(63,30(55)16-51)14-24-33(29)40(60)35-34(38(24)58)37(57)23-8-7-9-28(64-5)32(23)39(35)59/h7-12,18,26,29,31,36,41-44,46,51,56,58,60,63H,13-17H2,1-6H3,(H,50,62)/t18-,26-,29-,31-,36+,41-,42-,43-,44+,46+,48-/m0/s1
InChIKeyAFEHCBUOZNAHCB-IYOVNPGWSA-N
XLogP1.69
TPSA342.04 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.36
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

(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
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
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
[4-[[(3S,4R,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]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate
CID 129155973
2-(methyldisulfanyl)ethyl 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]carbamate
CID 161376966
sodium (2S,3S,4S,5R,6S)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 23669283
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
[3-fluoro-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl N-[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]carbamate
CID 70274713
3-cyanopropyl 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]carbamate
CID 153371125
[(2R)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[2-chloro-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-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]azanium dichloride
CID 10843876
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
[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate
CID 140647162

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate (CID 10819899) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate?
The InChIKey is AFEHCBUOZNAHCB-IYOVNPGWSA-N. The full InChI is InChI=1S/C48H50ClNO23/c1-18-36(56)26(50-47(62)66-17-22-10-11-27(25(49)12-22)72-46-44(70-21(4)54)42(69-20(3)53)41(68-19(2)52)43(73-46)45(61)65-6)13-31(67-18)71-29-15-48(63,30(55)16-51)14-24-33(29)40(60)35-34(38(24)58)37(57)23-8-7-9-28(64-5)32(23)39(35)59/h7-12,18,26,29,31,36,41-44,46,51,56,58,60,63H,13-17H2,1-6H3,(H,50,62)/t18-,26-,29-,31-,36+,41-,42-,43-,44+,46+,48-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate has a molecular weight of 1044.36 g/mol, XLogP of 1.69, 14 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-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]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 10819899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).