(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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

C31H38N8O5 — CID 72694905

IUPAC(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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](CCn2ccnn2)NC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C31H38N8O5/c1-19-28(41)39-13-5-6-26(36-39)29(42)44-20(2)21-7-8-22-18-32-24(17-23(22)16-21)9-11-31(3,4)30(43)35-25(27(40)34-19)10-14-38-15-12-33-37-38/h7-9,11-12,15-20,25-26,36H,5-6,10,13-14H2,1-4H3,(H,34,40)(H,35,43)/b11-9+/t19-,20+,25-,26-/m0/s1
InChIKeyYJUJAYBLMGEUOH-ISOKOTIZSA-N
MW602.70 g/mol
LogP2.06
Rot. Bonds3

About (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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 72694905) has the molecular formula C31H38N8O5 and a molecular weight of 602.70 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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 CID72694905
Molecular FormulaC31H38N8O5
Molecular Weight602.70 g/mol
Exact Mass602.30
IUPAC Name(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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](CCn2ccnn2)NC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C31H38N8O5/c1-19-28(41)39-13-5-6-26(36-39)29(42)44-20(2)21-7-8-22-18-32-24(17-23(22)16-21)9-11-31(3,4)30(43)35-25(27(40)34-19)10-14-38-15-12-33-37-38/h7-9,11-12,15-20,25-26,36H,5-6,10,13-14H2,1-4H3,(H,34,40)(H,35,43)/b11-9+/t19-,20+,25-,26-/m0/s1
InChIKeyYJUJAYBLMGEUOH-ISOKOTIZSA-N
XLogP2.06
TPSA160.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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 72694905) is (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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](CCn2ccnn2)NC(=O)C(C)(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)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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 YJUJAYBLMGEUOH-ISOKOTIZSA-N. The full InChI is InChI=1S/C31H38N8O5/c1-19-28(41)39-13-5-6-26(36-39)29(42)44-20(2)21-7-8-22-18-32-24(17-23(22)16-21)9-11-31(3,4)30(43)35-25(27(40)34-19)10-14-38-15-12-33-37-38/h7-9,11-12,15-20,25-26,36H,5-6,10,13-14H2,1-4H3,(H,34,40)(H,35,43)/b11-9+/t19-,20+,25-,26-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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 602.70 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(triazol-1-yl)ethyl]-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 72694905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).