(2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C31H41N5O5 — CID 123448667

IUPAC(2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCc1cc2nc3cc(ccc13)C=CC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H](N1)C(=O)O[C@@H]2C
InChIInChI=1S/C31H41N5O5/c1-17(2)26-27(37)32-19(4)28(38)36-14-8-9-23(35-36)29(39)41-20(5)24-15-18(3)22-11-10-21(16-25(22)33-24)12-13-31(6,7)30(40)34-26/h10-13,15-17,19-20,23,26,35H,8-9,14H2,1-7H3,(H,32,37)(H,34,40)/t19-,20+,23-,26-/m0/s1
InChIKeyIQFRQLDHUYEWPA-QEUIGEMPSA-N
MW563.70 g/mol
LogP3.34
Rot. Bonds1

About (2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 123448667) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 CID123448667
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name(2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCc1cc2nc3cc(ccc13)C=CC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H](N1)C(=O)O[C@@H]2C
InChIInChI=1S/C31H41N5O5/c1-17(2)26-27(37)32-19(4)28(38)36-14-8-9-23(35-36)29(39)41-20(5)24-15-18(3)22-11-10-21(16-25(22)33-24)12-13-31(6,7)30(40)34-26/h10-13,15-17,19-20,23,26,35H,8-9,14H2,1-7H3,(H,32,37)(H,34,40)/t19-,20+,23-,26-/m0/s1
InChIKeyIQFRQLDHUYEWPA-QEUIGEMPSA-N
XLogP3.34
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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,11S,14S)-2,11,17,17,22-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 123163447
(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
CID 123917662
(2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile
CID 138507273
(2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile
CID 138507358
(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone
CID 72694499
(2R,5S,11S,14S,18E)-11-(methoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 72694299
11-(methoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 123671449
(2R,18E)-11-(methoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 126630317
(2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
CID 138507293
(2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-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 138507304
(5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-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 126630275
(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone
CID 123765241

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 123448667) is (2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 Cc1cc2nc3cc(ccc13)C=CC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H](N1)C(=O)O[C@@H]2C.
What is the InChIKey of (2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 IQFRQLDHUYEWPA-QEUIGEMPSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-17(2)26-27(37)32-19(4)28(38)36-14-8-9-23(35-36)29(39)41-20(5)24-15-18(3)22-11-10-21(16-25(22)33-24)12-13-31(6,7)30(40)34-26/h10-13,15-17,19-20,23,26,35H,8-9,14H2,1-7H3,(H,32,37)(H,34,40)/t19-,20+,23-,26-/m0/s1.
What are the key properties of (2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 563.70 g/mol, XLogP of 3.34, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S)-2,11,17,17,24-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-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 123448667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).