(4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone

C42H51N11O14 — CID 135209111

IUPAC(4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone
SMILESNCCCC[C@H]1CNC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN(C(=O)c2cccc(=O)n2O)CCCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N1
InChIInChI=1S/C42H51N11O14/c43-18-2-1-9-26-25-46-37(58)29-16-14-27(39(60)52(29)66)35(56)44-19-7-23-48(41(62)31-10-5-12-33(54)50(31)64)21-3-4-22-49(42(63)32-11-6-13-34(55)51(32)65)24-8-20-45-36(57)28-15-17-30(38(59)47-26)53(67)40(28)61/h5-6,10-17,26,64-67H,1-4,7-9,18-25,43H2,(H,44,56)(H,45,57)(H,46,58)(H,47,59)/t26-/m0/s1
InChIKeyCLNPLVHPAJRZEZ-SANMLTNESA-N
MW933.93 g/mol
LogP-1.74
Rot. Bonds6

About (4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone

(4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone (PubChem CID 135209111) has the molecular formula C42H51N11O14 and a molecular weight of 933.93 g/mol. Its IUPAC name is (4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone.

Molecular Properties

Compound Name(4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone
PubChem CID135209111
Molecular FormulaC42H51N11O14
Molecular Weight933.93 g/mol
Exact Mass933.36
IUPAC Name(4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone
SMILESNCCCC[C@H]1CNC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN(C(=O)c2cccc(=O)n2O)CCCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N1
InChIInChI=1S/C42H51N11O14/c43-18-2-1-9-26-25-46-37(58)29-16-14-27(39(60)52(29)66)35(56)44-19-7-23-48(41(62)31-10-5-12-33(54)50(31)64)21-3-4-22-49(42(63)32-11-6-13-34(55)51(32)65)24-8-20-45-36(57)28-15-17-30(38(59)47-26)53(67)40(28)61/h5-6,10-17,26,64-67H,1-4,7-9,18-25,43H2,(H,44,56)(H,45,57)(H,46,58)(H,47,59)/t26-/m0/s1
InChIKeyCLNPLVHPAJRZEZ-SANMLTNESA-N
XLogP-1.74
TPSA351.96 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.93
LogP ≤ 5-1.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?
The IUPAC name of (4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone (CID 135209111) is (4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone.
What is the SMILES notation for (4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?
The canonical SMILES for (4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone is NCCCC[C@H]1CNC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN(C(=O)c2cccc(=O)n2O)CCCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N1.
What is the InChIKey of (4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?
The InChIKey is CLNPLVHPAJRZEZ-SANMLTNESA-N. The full InChI is InChI=1S/C42H51N11O14/c43-18-2-1-9-26-25-46-37(58)29-16-14-27(39(60)52(29)66)35(56)44-19-7-23-48(41(62)31-10-5-12-33(54)50(31)64)21-3-4-22-49(42(63)32-11-6-13-34(55)51(32)65)24-8-20-45-36(57)28-15-17-30(38(59)47-26)53(67)40(28)61/h5-6,10-17,26,64-67H,1-4,7-9,18-25,43H2,(H,44,56)(H,45,57)(H,46,58)(H,47,59)/t26-/m0/s1.
What are the key properties of (4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?
(4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone has a molecular weight of 933.93 g/mol, XLogP of -1.74, 6 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone is sourced from PubChem (CID 135209111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).