(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

C31H41N5O5 — CID 123163447

IUPAC(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
SMILESCc1cc2cc3nc(ccc13)[C@@H](C)OC(=O)C1CCCN(N1)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)C=C2
InChIInChI=1S/C31H41N5O5/c1-17(2)26-27(37)32-19(4)28(38)36-14-8-9-24(35-36)29(39)41-20(5)23-11-10-22-18(3)15-21(16-25(22)33-23)12-13-31(6,7)30(40)34-26/h10-13,15-17,19-20,24,26,35H,8-9,14H2,1-7H3,(H,32,37)(H,34,40)/t19-,20+,24?,26-/m0/s1
InChIKeyWVHVGMDNBGGDPY-QUWXJRFASA-N
MW563.70 g/mol
LogP3.34
Rot. Bonds1

About (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

(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 (PubChem CID 123163447) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123163447
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name(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
SMILESCc1cc2cc3nc(ccc13)[C@@H](C)OC(=O)C1CCCN(N1)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)C=C2
InChIInChI=1S/C31H41N5O5/c1-17(2)26-27(37)32-19(4)28(38)36-14-8-9-24(35-36)29(39)41-20(5)23-11-10-22-18(3)15-21(16-25(22)33-23)12-13-31(6,7)30(40)34-26/h10-13,15-17,19-20,24,26,35H,8-9,14H2,1-7H3,(H,32,37)(H,34,40)/t19-,20+,24?,26-/m0/s1
InChIKeyWVHVGMDNBGGDPY-QUWXJRFASA-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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2cc3nc(ccc13)[C@@H](C)OC(=O)C1CCCN(N1)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)C=C2.
What is the InChIKey of (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?
The InChIKey is WVHVGMDNBGGDPY-QUWXJRFASA-N. The full InChI is InChI=1S/C31H41N5O5/c1-17(2)26-27(37)32-19(4)28(38)36-14-8-9-24(35-36)29(39)41-20(5)23-11-10-22-18(3)15-21(16-25(22)33-23)12-13-31(6,7)30(40)34-26/h10-13,15-17,19-20,24,26,35H,8-9,14H2,1-7H3,(H,32,37)(H,34,40)/t19-,20+,24?,26-/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 123163447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).