(2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

C30H38N4O5 — CID 160503576

IUPAC(2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESCC1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)CC1=O
InChIInChI=1S/C30H38N4O5/c1-17(2)25-15-27(35)18(3)8-11-24-14-23-13-21(9-10-22(23)16-31-24)20(5)39-30(38)26-7-6-12-34(33-26)29(37)19(4)32-28(25)36/h8-11,13-14,16-20,25-26,33H,6-7,12,15H2,1-5H3,(H,32,36)/b11-8+/t18?,19-,20+,25-,26-/m0/s1
InChIKeyCAJYJRGCGDRMDW-XBUCTVBXSA-N
MW534.66 g/mol
LogP3.73
Rot. Bonds1

About (2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[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-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (PubChem CID 160503576) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[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-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
PubChem CID160503576
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Name(2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESCC1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)CC1=O
InChIInChI=1S/C30H38N4O5/c1-17(2)25-15-27(35)18(3)8-11-24-14-23-13-21(9-10-22(23)16-31-24)20(5)39-30(38)26-7-6-12-34(33-26)29(37)19(4)32-28(25)36/h8-11,13-14,16-20,25-26,33H,6-7,12,15H2,1-5H3,(H,32,36)/b11-8+/t18?,19-,20+,25-,26-/m0/s1
InChIKeyCAJYJRGCGDRMDW-XBUCTVBXSA-N
XLogP3.73
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[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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Related Compounds

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[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)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone
CID 159150458
(2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-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 123342412
(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[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)-2,11,15,17,17-pentamethyl-14-propan-2-yl-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 161141823
(2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-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 123172839
14-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,11-dimethyl-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 123725233
(13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone
CID 130197617
(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 123574763
(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
(2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-15-oxa-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione
CID 118175850
(2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
CID 72694503
(2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
CID 123579424
20-methoxy-2,11,19-trimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13-trione
CID 123215263

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[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-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (CID 160503576) is (2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[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-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[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-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is CC1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)CC1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The InChIKey is CAJYJRGCGDRMDW-XBUCTVBXSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-17(2)25-15-27(35)18(3)8-11-24-14-23-13-21(9-10-22(23)16-31-24)20(5)39-30(38)26-7-6-12-34(33-26)29(37)19(4)32-28(25)36/h8-11,13-14,16-20,25-26,33H,6-7,12,15H2,1-5H3,(H,32,36)/b11-8+/t18?,19-,20+,25-,26-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[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-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[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 534.66 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[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 160503576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).