(2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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

C32H41N5O7 — CID 118175749

IUPAC(2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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)COCCOC2
InChIInChI=1S/C32H41N5O7/c1-19(2)27-29(39)34-21(4)30(40)37-13-5-6-25(36-37)28(38)33-20(3)24-10-9-23-8-7-22(16-26(23)35-24)11-12-32(31(41)44-27)17-42-14-15-43-18-32/h7-12,16,19-21,25,27,36H,5-6,13-15,17-18H2,1-4H3,(H,33,38)(H,34,39)/b12-11+/t20-,21+,25+,27+/m1/s1
InChIKeyNMDDFBLXEIOWBW-KJKRJXCASA-N
MW607.71 g/mol
LogP2.04
Rot. Bonds1

About (2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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 118175749) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is (2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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 CID118175749
Molecular FormulaC32H41N5O7
Molecular Weight607.71 g/mol
Exact Mass607.30
IUPAC Name(2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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)COCCOC2
InChIInChI=1S/C32H41N5O7/c1-19(2)27-29(39)34-21(4)30(40)37-13-5-6-25(36-37)28(38)33-20(3)24-10-9-23-8-7-22(16-26(23)35-24)11-12-32(31(41)44-27)17-42-14-15-43-18-32/h7-12,16,19-21,25,27,36H,5-6,13-15,17-18H2,1-4H3,(H,33,38)(H,34,39)/b12-11+/t20-,21+,25+,27+/m1/s1
InChIKeyNMDDFBLXEIOWBW-KJKRJXCASA-N
XLogP2.04
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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 118175749) is (2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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)COCCOC2.
What is the InChIKey of (2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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 NMDDFBLXEIOWBW-KJKRJXCASA-N. The full InChI is InChI=1S/C32H41N5O7/c1-19(2)27-29(39)34-21(4)30(40)37-13-5-6-25(36-37)28(38)33-20(3)24-10-9-23-8-7-22(16-26(23)35-24)11-12-32(31(41)44-27)17-42-14-15-43-18-32/h7-12,16,19-21,25,27,36H,5-6,13-15,17-18H2,1-4H3,(H,33,38)(H,34,39)/b12-11+/t20-,21+,25+,27+/m1/s1.
What are the key properties of (2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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 607.71 g/mol, XLogP of 2.04, 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)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-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 118175749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).