[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

C50H57N3O12P+ — CID 146520353

IUPAC[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
SMILESCOc1ccc([P+](CCCCCC(=O)NCc2ccc3c(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/C50H56N3O12P/c1-27-35-24-11-28(43(55)38(35)44(56)39-37(27)45(57)41-42(53(2)3)46(58)40(49(51)61)48(60)50(41,62)47(39)59)26-52-36(54)10-8-7-9-25-66(32-18-12-29(63-4)13-19-32,33-20-14-30(64-5)15-21-33)34-22-16-31(65-6)17-23-34/h11-24,27,37,41-42,45,57,62H,7-10,25-26H2,1-6H3,(H5-,51,52,54,55,56,58,59,60,61)/p+1/t27-,37+,41+,42-,45-,50-/m0/s1
InChIKeyMXBXRRQQRYXVDG-URWFKAIRSA-O
MW922.99 g/mol
LogP3.69
Rot. Bonds16

About [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

[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 (PubChem CID 146520353) has the molecular formula C50H57N3O12P+ and a molecular weight of 922.99 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146520353
Molecular FormulaC50H57N3O12P+
Molecular Weight922.99 g/mol
Exact Mass922.37
IUPAC Name[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
SMILESCOc1ccc([P+](CCCCCC(=O)NCc2ccc3c(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/C50H56N3O12P/c1-27-35-24-11-28(43(55)38(35)44(56)39-37(27)45(57)41-42(53(2)3)46(58)40(49(51)61)48(60)50(41,62)47(39)59)26-52-36(54)10-8-7-9-25-66(32-18-12-29(63-4)13-19-32,33-20-14-30(64-5)15-21-33)34-22-16-31(65-6)17-23-34/h11-24,27,37,41-42,45,57,62H,7-10,25-26H2,1-6H3,(H5-,51,52,54,55,56,58,59,60,61)/p+1/t27-,37+,41+,42-,45-,50-/m0/s1
InChIKeyMXBXRRQQRYXVDG-URWFKAIRSA-O
XLogP3.69
TPSA238.41 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.99
LogP ≤ 53.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc([P+](CCCCCC(=O)NCc2ccc3c(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 [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?
The InChIKey is MXBXRRQQRYXVDG-URWFKAIRSA-O. The full InChI is InChI=1S/C50H56N3O12P/c1-27-35-24-11-28(43(55)38(35)44(56)39-37(27)45(57)41-42(53(2)3)46(58)40(49(51)61)48(60)50(41,62)47(39)59)26-52-36(54)10-8-7-9-25-66(32-18-12-29(63-4)13-19-32,33-20-14-30(64-5)15-21-33)34-22-16-31(65-6)17-23-34/h11-24,27,37,41-42,45,57,62H,7-10,25-26H2,1-6H3,(H5-,51,52,54,55,56,58,59,60,61)/p+1/t27-,37+,41+,42-,45-,50-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 922.99 g/mol, XLogP of 3.69, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146520353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).