(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C31H41N5O4 — CID 148821825

IUPAC(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1CC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C31H41N5O4/c1-18(2)23-17-27(37)31(5,6)14-13-21-9-10-22-11-12-24(34-26(22)16-21)19(3)32-29(39)25-8-7-15-36(35-25)30(40)20(4)33-28(23)38/h9-14,16,18-20,23,25,35H,7-8,15,17H2,1-6H3,(H,32,39)(H,33,38)/b14-13+/t19-,20+,23+,25+/m1/s1
InChIKeyORYDLACKRXYGMC-YGXJWHMISA-N
MW547.70 g/mol
LogP3.70
Rot. Bonds1

About (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 148821825) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
PubChem CID148821825
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC Name(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1CC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C31H41N5O4/c1-18(2)23-17-27(37)31(5,6)14-13-21-9-10-22-11-12-24(34-26(22)16-21)19(3)32-29(39)25-8-7-15-36(35-25)30(40)20(4)33-28(23)38/h9-14,16,18-20,23,25,35H,7-8,15,17H2,1-6H3,(H,32,39)(H,33,38)/b14-13+/t19-,20+,23+,25+/m1/s1
InChIKeyORYDLACKRXYGMC-YGXJWHMISA-N
XLogP3.70
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone with MolForge

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Related Compounds

(2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
CID 149327969
(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
CID 158803089
(2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
CID 118175847
(2'R,5'S,11'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
CID 129107077
(2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
CID 72705167
(2'R,5'S,11'S,14'S,18'Z)-2',11'-dimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
CID 72702968
(2R,18E)-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-thiane]-4,10,13,16-tetrone
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(2R,5S,11S,14S,18Z)-2,11,17,17-tetramethyl-14-(oxan-4-yl)-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
CID 72704787
(2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-thiane]-4,10,13,16-tetrone
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(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione
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(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxolane]-4,10,13,16-tetrone
CID 72704609
(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-oxane]-4,10,13,16-tetrone
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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 148821825) is (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1CC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The InChIKey is ORYDLACKRXYGMC-YGXJWHMISA-N. The full InChI is InChI=1S/C31H41N5O4/c1-18(2)23-17-27(37)31(5,6)14-13-21-9-10-22-11-12-24(34-26(22)16-21)19(3)32-29(39)25-8-7-15-36(35-25)30(40)20(4)33-28(23)38/h9-14,16,18-20,23,25,35H,7-8,15,17H2,1-6H3,(H,32,39)(H,33,38)/b14-13+/t19-,20+,23+,25+/m1/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 547.70 g/mol, XLogP of 3.70, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 148821825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).