[3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate

C38H44N2O15 — CID 118504993

IUPAC[3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate
SMILESC=CCC(=O)OCC(O)(COC(=O)CC=C)COC(=O)C/C=C/c1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2C
InChIInChI=1S/C38H44N2O15/c1-6-9-21(41)53-15-37(51,16-54-22(42)10-7-2)17-55-23(43)12-8-11-19-13-14-20-18(3)24-26(31(45)25(20)30(19)44)34(48)38(52)28(32(24)46)29(40(4)5)33(47)27(35(38)49)36(39)50/h6-8,11,13-14,18,24,28-29,32,44-46,49,51-52H,1-2,9-10,12,15-17H2,3-5H3,(H2,39,50)/b11-8+
InChIKeyRUHGESLLNGGUEO-DHZHZOJOSA-N
MW768.77 g/mol
LogP0.41
Rot. Bonds15

About [3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate

[3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate (PubChem CID 118504993) has the molecular formula C38H44N2O15 and a molecular weight of 768.77 g/mol. Its IUPAC name is [3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate.

Molecular Properties

Compound Name[3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate
PubChem CID118504993
Molecular FormulaC38H44N2O15
Molecular Weight768.77 g/mol
Exact Mass768.27
IUPAC Name[3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate
SMILESC=CCC(=O)OCC(O)(COC(=O)CC=C)COC(=O)C/C=C/c1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2C
InChIInChI=1S/C38H44N2O15/c1-6-9-21(41)53-15-37(51,16-54-22(42)10-7-2)17-55-23(43)12-8-11-19-13-14-20-18(3)24-26(31(45)25(20)30(19)44)34(48)38(52)28(32(24)46)29(40(4)5)33(47)27(35(38)49)36(39)50/h6-8,11,13-14,18,24,28-29,32,44-46,49,51-52H,1-2,9-10,12,15-17H2,3-5H3,(H2,39,50)/b11-8+
InChIKeyRUHGESLLNGGUEO-DHZHZOJOSA-N
XLogP0.41
TPSA280.75 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.77
LogP ≤ 50.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 57365948
(4S,4aR,5S,5aS,6R,12aR)-9-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 97289398
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741678
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
(4S,4aR,5S,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54724465
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 159111261
9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719215
N-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl bromide
CID 54719232
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);ethanol;hydrate;dihydrochloride
CID 174862391
9-(dibenzylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719236

Frequently Asked Questions

What is the IUPAC name of [3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate?
The IUPAC name of [3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate (CID 118504993) is [3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate.
What is the SMILES notation for [3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate?
The canonical SMILES for [3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate is C=CCC(=O)OCC(O)(COC(=O)CC=C)COC(=O)C/C=C/c1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2C.
What is the InChIKey of [3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate?
The InChIKey is RUHGESLLNGGUEO-DHZHZOJOSA-N. The full InChI is InChI=1S/C38H44N2O15/c1-6-9-21(41)53-15-37(51,16-54-22(42)10-7-2)17-55-23(43)12-8-11-19-13-14-20-18(3)24-26(31(45)25(20)30(19)44)34(48)38(52)28(32(24)46)29(40(4)5)33(47)27(35(38)49)36(39)50/h6-8,11,13-14,18,24,28-29,32,44-46,49,51-52H,1-2,9-10,12,15-17H2,3-5H3,(H2,39,50)/b11-8+.
What are the key properties of [3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate?
[3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate has a molecular weight of 768.77 g/mol, XLogP of 0.41, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-but-3-enoyloxy-2-(but-3-enoyloxymethyl)-2-hydroxypropyl] (E)-4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]but-3-enoate is sourced from PubChem (CID 118504993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).