(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(pyridin-3-ylmethyl)-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

C33H38N6O5 — CID 72695006

IUPAC(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(pyridin-3-ylmethyl)-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](Cc2cccnc2)NC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C33H38N6O5/c1-20-30(41)39-14-6-8-27(38-39)31(42)44-21(2)23-9-10-24-19-35-26(17-25(24)16-23)11-12-33(3,4)32(43)37-28(29(40)36-20)15-22-7-5-13-34-18-22/h5,7,9-13,16-21,27-28,38H,6,8,14-15H2,1-4H3,(H,36,40)(H,37,43)/b12-11+/t20-,21+,27-,28-/m0/s1
InChIKeyJBBUOYUKNUPAKY-IHRAHZBNSA-N
MW598.70 g/mol
LogP3.01
Rot. Bonds2

About (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 72695006) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 CID72695006
Molecular FormulaC33H38N6O5
Molecular Weight598.70 g/mol
Exact Mass598.29
IUPAC Name(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(pyridin-3-ylmethyl)-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](Cc2cccnc2)NC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C33H38N6O5/c1-20-30(41)39-14-6-8-27(38-39)31(42)44-21(2)23-9-10-24-19-35-26(17-25(24)16-23)11-12-33(3,4)32(43)37-28(29(40)36-20)15-22-7-5-13-34-18-22/h5,7,9-13,16-21,27-28,38H,6,8,14-15H2,1-4H3,(H,36,40)(H,37,43)/b12-11+/t20-,21+,27-,28-/m0/s1
InChIKeyJBBUOYUKNUPAKY-IHRAHZBNSA-N
XLogP3.01
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 72695006) is (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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](Cc2cccnc2)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-(pyridin-3-ylmethyl)-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 JBBUOYUKNUPAKY-IHRAHZBNSA-N. The full InChI is InChI=1S/C33H38N6O5/c1-20-30(41)39-14-6-8-27(38-39)31(42)44-21(2)23-9-10-24-19-35-26(17-25(24)16-23)11-12-33(3,4)32(43)37-28(29(40)36-20)15-22-7-5-13-34-18-22/h5,7,9-13,16-21,27-28,38H,6,8,14-15H2,1-4H3,(H,36,40)(H,37,43)/b12-11+/t20-,21+,27-,28-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 598.70 g/mol, XLogP of 3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(pyridin-3-ylmethyl)-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 72695006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).