[[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate

C38H44F2N4O11 — CID 54749470

IUPAC[[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate
SMILESCN(C)c1cc(CN(CC(C)(C)C)C(=O)OCOC(=O)c2c(F)cccc2F)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/C38H44F2N4O11/c1-37(2,3)15-44(36(52)55-16-54-35(51)26-21(39)9-8-10-22(26)40)14-18-13-23(42(4)5)19-11-17-12-20-28(43(6)7)31(47)27(34(41)50)33(49)38(20,53)32(48)24(17)30(46)25(19)29(18)45/h8-10,13,17,20,28,45-46,49,53H,11-12,14-16H2,1-7H3,(H2,41,50)/t17-,20-,28-,38-/m0/s1
InChIKeyWDNDSFGJTMIXIM-BXKLZFOBSA-N
MW770.78 g/mol
LogP3.11
Rot. Bonds9

About [[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate

[[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate (PubChem CID 54749470) has the molecular formula C38H44F2N4O11 and a molecular weight of 770.78 g/mol. Its IUPAC name is [[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name[[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate
PubChem CID54749470
Molecular FormulaC38H44F2N4O11
Molecular Weight770.78 g/mol
Exact Mass770.30
IUPAC Name[[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate
SMILESCN(C)c1cc(CN(CC(C)(C)C)C(=O)OCOC(=O)c2c(F)cccc2F)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/C38H44F2N4O11/c1-37(2,3)15-44(36(52)55-16-54-35(51)26-21(39)9-8-10-22(26)40)14-18-13-23(42(4)5)19-11-17-12-20-28(43(6)7)31(47)27(34(41)50)33(49)38(20,53)32(48)24(17)30(46)25(19)29(18)45/h8-10,13,17,20,28,45-46,49,53H,11-12,14-16H2,1-7H3,(H2,41,50)/t17-,20-,28-,38-/m0/s1
InChIKeyWDNDSFGJTMIXIM-BXKLZFOBSA-N
XLogP3.11
TPSA220.47 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.78
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate?
The IUPAC name of [[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate (CID 54749470) is [[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate.
What is the SMILES notation for [[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate?
The canonical SMILES for [[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate is CN(C)c1cc(CN(CC(C)(C)C)C(=O)OCOC(=O)c2c(F)cccc2F)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 [[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate?
The InChIKey is WDNDSFGJTMIXIM-BXKLZFOBSA-N. The full InChI is InChI=1S/C38H44F2N4O11/c1-37(2,3)15-44(36(52)55-16-54-35(51)26-21(39)9-8-10-22(26)40)14-18-13-23(42(4)5)19-11-17-12-20-28(43(6)7)31(47)27(34(41)50)33(49)38(20,53)32(48)24(17)30(46)25(19)29(18)45/h8-10,13,17,20,28,45-46,49,53H,11-12,14-16H2,1-7H3,(H2,41,50)/t17-,20-,28-,38-/m0/s1.
What are the key properties of [[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate?
[[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate has a molecular weight of 770.78 g/mol, XLogP of 3.11, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,6-difluorobenzoate is sourced from PubChem (CID 54749470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).