(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

C31H39N5O7 — CID 72702968

IUPAC(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
SMILESCC(C)[C@@H]1OC(=O)C2(/C=C\c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCOC2
InChIInChI=1S/C31H39N5O7/c1-18(2)26-28(38)33-20(4)29(39)36-13-5-6-24(35-36)27(37)32-19(3)23-10-9-22-8-7-21(14-25(22)34-23)11-12-31(30(40)43-26)15-41-17-42-16-31/h7-12,14,18-20,24,26,35H,5-6,13,15-17H2,1-4H3,(H,32,37)(H,33,38)/b12-11-/t19-,20+,24+,26+/m1/s1
InChIKeyIVDFPOWAIHEKAG-OZIRWKDMSA-N
MW593.68 g/mol
LogP2.00
Rot. Bonds1

About (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

(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 (PubChem CID 72702968) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72702968
Molecular FormulaC31H39N5O7
Molecular Weight593.68 g/mol
Exact Mass593.28
IUPAC Name(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
SMILESCC(C)[C@@H]1OC(=O)C2(/C=C\c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCOC2
InChIInChI=1S/C31H39N5O7/c1-18(2)26-28(38)33-20(4)29(39)36-13-5-6-24(35-36)27(37)32-19(3)23-10-9-22-8-7-21(14-25(22)34-23)11-12-31(30(40)43-26)15-41-17-42-16-31/h7-12,14,18-20,24,26,35H,5-6,13,15-17H2,1-4H3,(H,32,37)(H,33,38)/b12-11-/t19-,20+,24+,26+/m1/s1
InChIKeyIVDFPOWAIHEKAG-OZIRWKDMSA-N
XLogP2.00
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1OC(=O)C2(/C=C\c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCOC2.
What is the InChIKey of (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?
The InChIKey is IVDFPOWAIHEKAG-OZIRWKDMSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-18(2)26-28(38)33-20(4)29(39)36-13-5-6-24(35-36)27(37)32-19(3)23-10-9-22-8-7-21(14-25(22)34-23)11-12-31(30(40)43-26)15-41-17-42-16-31/h7-12,14,18-20,24,26,35H,5-6,13,15-17H2,1-4H3,(H,32,37)(H,33,38)/b12-11-/t19-,20+,24+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 593.68 g/mol, XLogP of 2.00, 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'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 is sourced from PubChem (CID 72702968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).