(5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone

C29H25N5O7 — CID 15969170

IUPAC(5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone
SMILESC[C@@H]1NC(=O)c2ccccc2-c2nnc(o2)-c2ccccc2C(=O)N[C@H](C)C(=O)OCc2cccc(n2)COC1=O
InChIInChI=1S/C29H25N5O7/c1-16-28(37)39-14-18-8-7-9-19(32-18)15-40-29(38)17(2)31-25(36)21-11-4-6-13-23(21)27-34-33-26(41-27)22-12-5-3-10-20(22)24(35)30-16/h3-13,16-17H,14-15H2,1-2H3,(H,30,35)(H,31,36)/t16-,17+
InChIKeyXDTQUKRWSVZKHI-CALCHBBNSA-N
MW555.55 g/mol
LogP2.84
Rot. Bonds

About (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone

(5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone (PubChem CID 15969170) has the molecular formula C29H25N5O7 and a molecular weight of 555.55 g/mol. Its IUPAC name is (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone.

Molecular Properties

Compound Name(5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone
PubChem CID15969170
Molecular FormulaC29H25N5O7
Molecular Weight555.55 g/mol
Exact Mass555.18
IUPAC Name(5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone
SMILESC[C@@H]1NC(=O)c2ccccc2-c2nnc(o2)-c2ccccc2C(=O)N[C@H](C)C(=O)OCc2cccc(n2)COC1=O
InChIInChI=1S/C29H25N5O7/c1-16-28(37)39-14-18-8-7-9-19(32-18)15-40-29(38)17(2)31-25(36)21-11-4-6-13-23(21)27-34-33-26(41-27)22-12-5-3-10-20(22)24(35)30-16/h3-13,16-17H,14-15H2,1-2H3,(H,30,35)(H,31,36)/t16-,17+
InChIKeyXDTQUKRWSVZKHI-CALCHBBNSA-N
XLogP2.84
TPSA162.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone?
The IUPAC name of (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone (CID 15969170) is (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone.
What is the SMILES notation for (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone?
The canonical SMILES for (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone is C[C@@H]1NC(=O)c2ccccc2-c2nnc(o2)-c2ccccc2C(=O)N[C@H](C)C(=O)OCc2cccc(n2)COC1=O.
What is the InChIKey of (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone?
The InChIKey is XDTQUKRWSVZKHI-CALCHBBNSA-N. The full InChI is InChI=1S/C29H25N5O7/c1-16-28(37)39-14-18-8-7-9-19(32-18)15-40-29(38)17(2)31-25(36)21-11-4-6-13-23(21)27-34-33-26(41-27)22-12-5-3-10-20(22)24(35)30-16/h3-13,16-17H,14-15H2,1-2H3,(H,30,35)(H,31,36)/t16-,17+.
What are the key properties of (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone?
(5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone has a molecular weight of 555.55 g/mol, XLogP of 2.84, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone is sourced from PubChem (CID 15969170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).