(2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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

C32H39N5O7 — CID 118175766

IUPAC(2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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
SMILESC[C@@H]1NC(=O)[C@H](C2CCC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2
InChIInChI=1S/C32H39N5O7/c1-19-24-11-10-22-9-8-21(15-26(22)35-24)12-13-32(16-42-18-43-17-32)31(41)44-27(23-5-3-6-23)29(39)34-20(2)30(40)37-14-4-7-25(36-37)28(38)33-19/h8-13,15,19-20,23,25,27,36H,3-7,14,16-18H2,1-2H3,(H,33,38)(H,34,39)/b13-12+/t19-,20+,25+,27+/m1/s1
InChIKeyRGTSQUMZQRAVNI-DWMZJLLJSA-N
MW605.69 g/mol
LogP2.14
Rot. Bonds1

About (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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

(2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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 (PubChem CID 118175766) has the molecular formula C32H39N5O7 and a molecular weight of 605.69 g/mol. Its IUPAC name is (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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.

Molecular Properties

Compound Name(2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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
PubChem CID118175766
Molecular FormulaC32H39N5O7
Molecular Weight605.69 g/mol
Exact Mass605.28
IUPAC Name(2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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
SMILESC[C@@H]1NC(=O)[C@H](C2CCC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2
InChIInChI=1S/C32H39N5O7/c1-19-24-11-10-22-9-8-21(15-26(22)35-24)12-13-32(16-42-18-43-17-32)31(41)44-27(23-5-3-6-23)29(39)34-20(2)30(40)37-14-4-7-25(36-37)28(38)33-19/h8-13,15,19-20,23,25,27,36H,3-7,14,16-18H2,1-2H3,(H,33,38)(H,34,39)/b13-12+/t19-,20+,25+,27+/m1/s1
InChIKeyRGTSQUMZQRAVNI-DWMZJLLJSA-N
XLogP2.14
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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?
The IUPAC name of (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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 118175766) is (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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.
What is the SMILES notation for (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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?
The canonical SMILES for (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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 is C[C@@H]1NC(=O)[C@H](C2CCC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2.
What is the InChIKey of (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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?
The InChIKey is RGTSQUMZQRAVNI-DWMZJLLJSA-N. The full InChI is InChI=1S/C32H39N5O7/c1-19-24-11-10-22-9-8-21(15-26(22)35-24)12-13-32(16-42-18-43-17-32)31(41)44-27(23-5-3-6-23)29(39)34-20(2)30(40)37-14-4-7-25(36-37)28(38)33-19/h8-13,15,19-20,23,25,27,36H,3-7,14,16-18H2,1-2H3,(H,33,38)(H,34,39)/b13-12+/t19-,20+,25+,27+/m1/s1.
What are the key properties of (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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?
(2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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 has a molecular weight of 605.69 g/mol, XLogP of 2.14, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,5'S,11'S,14'S,18'E)-14'-cyclobutyl-2',11'-dimethylspiro[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 is sourced from PubChem (CID 118175766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).