[10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium

C50H57N3O9P+ — CID 146538650

IUPAC[10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium
SMILESC[C@H]1c2c(NC(=O)CCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C50H56N3O9P/c1-30-37-34(27-28-35(54)39(37)44(56)40-38(30)45(57)42-43(53(2)3)46(58)41(49(51)61)48(60)50(42,62)47(40)59)52-36(55)26-18-7-5-4-6-8-19-29-63(31-20-12-9-13-21-31,32-22-14-10-15-23-32)33-24-16-11-17-25-33/h9-17,20-25,27-28,30,38,42-43,45,57,62H,4-8,18-19,26,29H2,1-3H3,(H5-,51,52,54,55,56,58,59,60,61)/p+1/t30-,38+,42+,43-,45-,50-/m0/s1
InChIKeyOTKXGCREHAOPGO-NKYOISAKSA-O
MW874.99 g/mol
LogP5.55
Rot. Bonds16

About [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium

[10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium (PubChem CID 146538650) has the molecular formula C50H57N3O9P+ and a molecular weight of 874.99 g/mol. Its IUPAC name is [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium.

Molecular Properties

Compound Name[10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium
PubChem CID146538650
Molecular FormulaC50H57N3O9P+
Molecular Weight874.99 g/mol
Exact Mass874.38
IUPAC Name[10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium
SMILESC[C@H]1c2c(NC(=O)CCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C50H56N3O9P/c1-30-37-34(27-28-35(54)39(37)44(56)40-38(30)45(57)42-43(53(2)3)46(58)41(49(51)61)48(60)50(42,62)47(40)59)52-36(55)26-18-7-5-4-6-8-19-29-63(31-20-12-9-13-21-31,32-22-14-10-15-23-32)33-24-16-11-17-25-33/h9-17,20-25,27-28,30,38,42-43,45,57,62H,4-8,18-19,26,29H2,1-3H3,(H5-,51,52,54,55,56,58,59,60,61)/p+1/t30-,38+,42+,43-,45-,50-/m0/s1
InChIKeyOTKXGCREHAOPGO-NKYOISAKSA-O
XLogP5.55
TPSA210.72 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.99
LogP ≤ 55.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium with MolForge

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Related Compounds

[8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium
CID 146503518
(6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide
CID 67474478
7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54677109
(4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 153484676
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708232
[4-[[2-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]-tris(4-methoxyphenyl)phosphanium
CID 146520602
(4S,4aR,5S,5aR,6R,12aR)-9-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 153484674
[6-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-6-oxohexyl]-tris(4-methoxyphenyl)phosphanium
CID 146520353
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide
CID 163506692
(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

Frequently Asked Questions

What is the IUPAC name of [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium?
The IUPAC name of [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium (CID 146538650) is [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium.
What is the SMILES notation for [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium?
The canonical SMILES for [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium is C[C@H]1c2c(NC(=O)CCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium?
The InChIKey is OTKXGCREHAOPGO-NKYOISAKSA-O. The full InChI is InChI=1S/C50H56N3O9P/c1-30-37-34(27-28-35(54)39(37)44(56)40-38(30)45(57)42-43(53(2)3)46(58)41(49(51)61)48(60)50(42,62)47(40)59)52-36(55)26-18-7-5-4-6-8-19-29-63(31-20-12-9-13-21-31,32-22-14-10-15-23-32)33-24-16-11-17-25-33/h9-17,20-25,27-28,30,38,42-43,45,57,62H,4-8,18-19,26,29H2,1-3H3,(H5-,51,52,54,55,56,58,59,60,61)/p+1/t30-,38+,42+,43-,45-,50-/m0/s1.
What are the key properties of [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium?
[10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium has a molecular weight of 874.99 g/mol, XLogP of 5.55, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-10-oxodecyl]-triphenylphosphanium is sourced from PubChem (CID 146538650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).