[12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium

C105H147N9O16P2+2 — CID 160732850

IUPAC[12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CCCCCCCCCCC[P+](c5ccccc5)(c5ccccc5)c5cnn(C)c5)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.CN(C)c1cc(NC(=O)CCCCCCCCCCC[P+](C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C53H81N4O8P.C52H64N5O8P/c1-56(2)41-33-40(47(59)44-38(41)31-34-32-39-46(57(3)4)49(61)45(52(54)64)51(63)53(39,65)50(62)43(34)48(44)60)55-42(58)29-21-10-8-6-5-7-9-11-22-30-66(35-23-15-12-16-24-35,36-25-17-13-18-26-36)37-27-19-14-20-28-37;1-33(58)43-49(62)46(56(4)5)39-29-34-28-38-41(55(2)3)30-40(47(60)45(38)48(61)44(34)51(64)52(39,65)50(43)63)54-42(59)26-20-12-10-8-7-9-11-13-21-27-66(35-22-16-14-17-23-35,36-24-18-15-19-25-36)37-31-53-57(6)32-37/h33-37,39,46,65H,5-32H2,1-4H3,(H5-,54,55,58,59,60,61,62,63,64);14-19,22-25,30-32,34,39,46,65H,7-13,20-21,26-29H2,1-6H3,(H3-,54,58,59,60,61,62,63,64)/p+2/t34-,39-,46-,53-;34-,39-,46-,52+/m00/s1
InChIKeyRUOLPKPQMGOUKB-MMUHYXRYSA-P
MW1853.33 g/mol
LogP16.59
Rot. Bonds38

About [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium

[12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium (PubChem CID 160732850) has the molecular formula C105H147N9O16P2+2 and a molecular weight of 1853.33 g/mol. Its IUPAC name is [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium.

Molecular Properties

Compound Name[12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium
PubChem CID160732850
Molecular FormulaC105H147N9O16P2+2
Molecular Weight1853.33 g/mol
Exact Mass1852.04
IUPAC Name[12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CCCCCCCCCCC[P+](c5ccccc5)(c5ccccc5)c5cnn(C)c5)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.CN(C)c1cc(NC(=O)CCCCCCCCCCC[P+](C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C53H81N4O8P.C52H64N5O8P/c1-56(2)41-33-40(47(59)44-38(41)31-34-32-39-46(57(3)4)49(61)45(52(54)64)51(63)53(39,65)50(62)43(34)48(44)60)55-42(58)29-21-10-8-6-5-7-9-11-22-30-66(35-23-15-12-16-24-35,36-25-17-13-18-26-36)37-27-19-14-20-28-37;1-33(58)43-49(62)46(56(4)5)39-29-34-28-38-41(55(2)3)30-40(47(60)45(38)48(61)44(34)51(64)52(39,65)50(43)63)54-42(59)26-20-12-10-8-7-9-11-13-21-27-66(35-22-16-14-17-23-35,36-24-18-15-19-25-36)37-31-53-57(6)32-37/h33-37,39,46,65H,5-32H2,1-4H3,(H5-,54,55,58,59,60,61,62,63,64);14-19,22-25,30-32,34,39,46,65H,7-13,20-21,26-29H2,1-6H3,(H3-,54,58,59,60,61,62,63,64)/p+2/t34-,39-,46-,53-;34-,39-,46-,52+/m00/s1
InChIKeyRUOLPKPQMGOUKB-MMUHYXRYSA-P
XLogP16.59
TPSA379.26 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001853.33
LogP ≤ 516.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

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 [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium?
The IUPAC name of [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium (CID 160732850) is [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium.
What is the SMILES notation for [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium?
The canonical SMILES for [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CCCCCCCCCCC[P+](c5ccccc5)(c5ccccc5)c5cnn(C)c5)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.CN(C)c1cc(NC(=O)CCCCCCCCCCC[P+](C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium?
The InChIKey is RUOLPKPQMGOUKB-MMUHYXRYSA-P. The full InChI is InChI=1S/C53H81N4O8P.C52H64N5O8P/c1-56(2)41-33-40(47(59)44-38(41)31-34-32-39-46(57(3)4)49(61)45(52(54)64)51(63)53(39,65)50(62)43(34)48(44)60)55-42(58)29-21-10-8-6-5-7-9-11-22-30-66(35-23-15-12-16-24-35,36-25-17-13-18-26-36)37-27-19-14-20-28-37;1-33(58)43-49(62)46(56(4)5)39-29-34-28-38-41(55(2)3)30-40(47(60)45(38)48(61)44(34)51(64)52(39,65)50(43)63)54-42(59)26-20-12-10-8-7-9-11-13-21-27-66(35-22-16-14-17-23-35,36-24-18-15-19-25-36)37-31-53-57(6)32-37/h33-37,39,46,65H,5-32H2,1-4H3,(H5-,54,55,58,59,60,61,62,63,64);14-19,22-25,30-32,34,39,46,65H,7-13,20-21,26-29H2,1-6H3,(H3-,54,58,59,60,61,62,63,64)/p+2/t34-,39-,46-,53-;34-,39-,46-,52+/m00/s1.
What are the key properties of [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium?
[12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium has a molecular weight of 1853.33 g/mol, XLogP of 16.59, 38 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[[(5aR,6aS,7S,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium;[12-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-12-oxododecyl]-tricyclohexylphosphanium is sourced from PubChem (CID 160732850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).