(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione

C32H40N8O4 — CID 118545509

IUPAC(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione
SMILESC=C1N[C@@H](CCn2ccnn2)C(=O)N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2ccc3cnc(cc3c2)/C=C/C1(C)C
InChIInChI=1S/C32H40N8O4/c1-20-30(42)40-14-6-7-28(37-40)31(43)44-21(2)23-8-9-24-19-33-26(18-25(24)17-23)10-12-32(4,5)22(3)36-27(29(41)35-20)11-15-39-16-13-34-38-39/h8-10,12-13,16-21,27-28,36-37H,3,6-7,11,14-15H2,1-2,4-5H3,(H,35,41)/b12-10+/t20-,21+,27-,28-/m0/s1
InChIKeyFYNXRGMQPCEKKJ-AVZXQRFDSA-N
MW600.72 g/mol
LogP3.05
Rot. Bonds3

About (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione

(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione (PubChem CID 118545509) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione
PubChem CID118545509
Molecular FormulaC32H40N8O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC Name(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione
SMILESC=C1N[C@@H](CCn2ccnn2)C(=O)N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2ccc3cnc(cc3c2)/C=C/C1(C)C
InChIInChI=1S/C32H40N8O4/c1-20-30(42)40-14-6-7-28(37-40)31(43)44-21(2)23-8-9-24-19-33-26(18-25(24)17-23)10-12-32(4,5)22(3)36-27(29(41)35-20)11-15-39-16-13-34-38-39/h8-10,12-13,16-21,27-28,36-37H,3,6-7,11,14-15H2,1-2,4-5H3,(H,35,41)/b12-10+/t20-,21+,27-,28-/m0/s1
InChIKeyFYNXRGMQPCEKKJ-AVZXQRFDSA-N
XLogP3.05
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione 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-16-methylidene-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-trione?
The IUPAC name of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione (CID 118545509) is (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione.
What is the SMILES notation for (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione?
The canonical SMILES for (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione is C=C1N[C@@H](CCn2ccnn2)C(=O)N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2ccc3cnc(cc3c2)/C=C/C1(C)C.
What is the InChIKey of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione?
The InChIKey is FYNXRGMQPCEKKJ-AVZXQRFDSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-20-30(42)40-14-6-7-28(37-40)31(43)44-21(2)23-8-9-24-19-33-26(18-25(24)17-23)10-12-32(4,5)22(3)36-27(29(41)35-20)11-15-39-16-13-34-38-39/h8-10,12-13,16-21,27-28,36-37H,3,6-7,11,14-15H2,1-2,4-5H3,(H,35,41)/b12-10+/t20-,21+,27-,28-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione?
(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-16-methylidene-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-trione has a molecular weight of 600.72 g/mol, XLogP of 3.05, 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-16-methylidene-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-trione is sourced from PubChem (CID 118545509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).