(2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

C26H31N5O6 — CID 72694394

IUPAC(2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](CO)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C26H31N5O6/c1-15-25(35)31-10-4-6-21(30-31)26(36)37-16(2)17-8-9-18-13-27-20(12-19(18)11-17)5-3-7-23(33)29-22(14-32)24(34)28-15/h3,5,8-9,11-13,15-16,21-22,30,32H,4,6-7,10,14H2,1-2H3,(H,28,34)(H,29,33)/b5-3+/t15-,16+,21-,22-/m0/s1
InChIKeySJLWCPQYIQQPPT-CQAULSOKSA-N
MW509.56 g/mol
LogP0.73
Rot. Bonds1

About (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (PubChem CID 72694394) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
PubChem CID72694394
Molecular FormulaC26H31N5O6
Molecular Weight509.56 g/mol
Exact Mass509.23
IUPAC Name(2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](CO)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C26H31N5O6/c1-15-25(35)31-10-4-6-21(30-31)26(36)37-16(2)17-8-9-18-13-27-20(12-19(18)11-17)5-3-7-23(33)29-22(14-32)24(34)28-15/h3,5,8-9,11-13,15-16,21-22,30,32H,4,6-7,10,14H2,1-2H3,(H,28,34)(H,29,33)/b5-3+/t15-,16+,21-,22-/m0/s1
InChIKeySJLWCPQYIQQPPT-CQAULSOKSA-N
XLogP0.73
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (CID 72694394) is (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is C[C@@H]1NC(=O)[C@H](CO)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The InChIKey is SJLWCPQYIQQPPT-CQAULSOKSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-15-25(35)31-10-4-6-21(30-31)26(36)37-16(2)17-8-9-18-13-27-20(12-19(18)11-17)5-3-7-23(33)29-22(14-32)24(34)28-15/h3,5,8-9,11-13,15-16,21-22,30,32H,4,6-7,10,14H2,1-2H3,(H,28,34)(H,29,33)/b5-3+/t15-,16+,21-,22-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone has a molecular weight of 509.56 g/mol, XLogP of 0.73, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72694394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).