[9-[[(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]-9-oxononyl]-triphenylphosphanium chloride

C49H55ClN3O9P — CID 158848314

IUPAC[9-[[(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]-9-oxononyl]-triphenylphosphanium chloride
SMILESC[C@H]1c2ccc(NC(=O)CCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(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.[Cl-]
InChIInChI=1S/C49H54N3O9P.ClH/c1-29-33-26-27-34(42(54)37(33)43(55)38-36(29)44(56)40-41(52(2)3)45(57)39(48(50)60)47(59)49(40,61)46(38)58)51-35(53)25-17-6-4-5-7-18-28-62(30-19-11-8-12-20-30,31-21-13-9-14-22-31)32-23-15-10-16-24-32;/h8-16,19-24,26-27,29,36,40-41,44,56,61H,4-7,17-18,25,28H2,1-3H3,(H5-,50,51,53,54,55,57,58,59,60);1H/t29-,36+,40+,41-,44-,49-;/m0./s1
InChIKeyWRACDSIGJHAEFF-MGLSWVBHSA-N
MW896.42 g/mol
LogP2.16
Rot. Bonds15

About [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride

[9-[[(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]-9-oxononyl]-triphenylphosphanium chloride (PubChem CID 158848314) has the molecular formula C49H55ClN3O9P and a molecular weight of 896.42 g/mol. Its IUPAC name is [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[9-[[(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]-9-oxononyl]-triphenylphosphanium chloride
PubChem CID158848314
Molecular FormulaC49H55ClN3O9P
Molecular Weight896.42 g/mol
Exact Mass895.34
IUPAC Name[9-[[(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]-9-oxononyl]-triphenylphosphanium chloride
SMILESC[C@H]1c2ccc(NC(=O)CCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(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.[Cl-]
InChIInChI=1S/C49H54N3O9P.ClH/c1-29-33-26-27-34(42(54)37(33)43(55)38-36(29)44(56)40-41(52(2)3)45(57)39(48(50)60)47(59)49(40,61)46(38)58)51-35(53)25-17-6-4-5-7-18-28-62(30-19-11-8-12-20-30,31-21-13-9-14-22-31)32-23-15-10-16-24-32;/h8-16,19-24,26-27,29,36,40-41,44,56,61H,4-7,17-18,25,28H2,1-3H3,(H5-,50,51,53,54,55,57,58,59,60);1H/t29-,36+,40+,41-,44-,49-;/m0./s1
InChIKeyWRACDSIGJHAEFF-MGLSWVBHSA-N
XLogP2.16
TPSA210.72 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.42
LogP ≤ 52.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride?
The IUPAC name of [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride (CID 158848314) is [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride.
What is the SMILES notation for [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride?
The canonical SMILES for [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride is C[C@H]1c2ccc(NC(=O)CCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(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.[Cl-].
What is the InChIKey of [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride?
The InChIKey is WRACDSIGJHAEFF-MGLSWVBHSA-N. The full InChI is InChI=1S/C49H54N3O9P.ClH/c1-29-33-26-27-34(42(54)37(33)43(55)38-36(29)44(56)40-41(52(2)3)45(57)39(48(50)60)47(59)49(40,61)46(38)58)51-35(53)25-17-6-4-5-7-18-28-62(30-19-11-8-12-20-30,31-21-13-9-14-22-31)32-23-15-10-16-24-32;/h8-16,19-24,26-27,29,36,40-41,44,56,61H,4-7,17-18,25,28H2,1-3H3,(H5-,50,51,53,54,55,57,58,59,60);1H/t29-,36+,40+,41-,44-,49-;/m0./s1.
What are the key properties of [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride?
[9-[[(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]-9-oxononyl]-triphenylphosphanium chloride has a molecular weight of 896.42 g/mol, XLogP of 2.16, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[(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]-9-oxononyl]-triphenylphosphanium chloride is sourced from PubChem (CID 158848314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).