[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

C49H54N4O13P+ — CID 146520602

IUPAC[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
SMILESCOc1ccc([P+](CCCC(=O)NCC(=O)Nc2ccc3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H53N4O13P/c1-25-32-21-22-33(42(56)37(32)43(57)38-36(25)44(58)40-41(53(2)3)45(59)39(48(50)62)47(61)49(40,63)46(38)60)52-35(55)24-51-34(54)8-7-23-67(29-15-9-26(64-4)10-16-29,30-17-11-27(65-5)12-18-30)31-19-13-28(66-6)14-20-31/h9-22,25,36,40-41,44,58,63H,7-8,23-24H2,1-6H3,(H6-,50,51,52,54,55,56,57,59,60,61,62)/p+1/t25-,36+,40+,41-,44-,49-/m0/s1
InChIKeyWQXSCBBIJUSRSO-QBUHFNPMSA-O
MW937.96 g/mol
LogP2.35
Rot. Bonds15

About [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

[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 (PubChem CID 146520602) has the molecular formula C49H54N4O13P+ and a molecular weight of 937.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146520602
Molecular FormulaC49H54N4O13P+
Molecular Weight937.96 g/mol
Exact Mass937.34
IUPAC Name[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
SMILESCOc1ccc([P+](CCCC(=O)NCC(=O)Nc2ccc3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H53N4O13P/c1-25-32-21-22-33(42(56)37(32)43(57)38-36(25)44(58)40-41(53(2)3)45(59)39(48(50)62)47(61)49(40,63)46(38)60)52-35(55)24-51-34(54)8-7-23-67(29-15-9-26(64-4)10-16-29,30-17-11-27(65-5)12-18-30)31-19-13-28(66-6)14-20-31/h9-22,25,36,40-41,44,58,63H,7-8,23-24H2,1-6H3,(H6-,50,51,52,54,55,56,57,59,60,61,62)/p+1/t25-,36+,40+,41-,44-,49-/m0/s1
InChIKeyWQXSCBBIJUSRSO-QBUHFNPMSA-O
XLogP2.35
TPSA267.51 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.96
LogP ≤ 52.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc([P+](CCCC(=O)NCC(=O)Nc2ccc3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is WQXSCBBIJUSRSO-QBUHFNPMSA-O. The full InChI is InChI=1S/C49H53N4O13P/c1-25-32-21-22-33(42(56)37(32)43(57)38-36(25)44(58)40-41(53(2)3)45(59)39(48(50)62)47(61)49(40,63)46(38)60)52-35(55)24-51-34(54)8-7-23-67(29-15-9-26(64-4)10-16-29,30-17-11-27(65-5)12-18-30)31-19-13-28(66-6)14-20-31/h9-22,25,36,40-41,44,58,63H,7-8,23-24H2,1-6H3,(H6-,50,51,52,54,55,56,57,59,60,61,62)/p+1/t25-,36+,40+,41-,44-,49-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 937.96 g/mol, XLogP of 2.35, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146520602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).