12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione

C32H34N2O7 — CID 132537273

IUPAC12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione
SMILESO=C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)NCCOCCOCCOCCN1
InChIInChI=1S/C32H34N2O7/c35-29-21-40-27-11-9-23-5-1-3-7-25(23)31(27)32-26-8-4-2-6-24(26)10-12-28(32)41-22-30(36)34-14-16-38-18-20-39-19-17-37-15-13-33-29/h1-12H,13-22H2,(H,33,35)(H,34,36)
InChIKeyYYJHLNWWRQKCHT-UHFFFAOYSA-N
MW558.63 g/mol
LogP3.71
Rot. Bonds

About 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione

12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione (PubChem CID 132537273) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione.

Molecular Properties

Compound Name12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione
PubChem CID132537273
Molecular FormulaC32H34N2O7
Molecular Weight558.63 g/mol
Exact Mass558.24
IUPAC Name12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione
SMILESO=C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)NCCOCCOCCOCCN1
InChIInChI=1S/C32H34N2O7/c35-29-21-40-27-11-9-23-5-1-3-7-25(23)31(27)32-26-8-4-2-6-24(26)10-12-28(32)41-22-30(36)34-14-16-38-18-20-39-19-17-37-15-13-33-29/h1-12H,13-22H2,(H,33,35)(H,34,36)
InChIKeyYYJHLNWWRQKCHT-UHFFFAOYSA-N
XLogP3.71
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione with MolForge

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Related Compounds

12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione
CID 15605850
22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione
CID 86077985
19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone
CID 102520400
12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene
CID 134943456
2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione
CID 102178330
3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione
CID 102197712
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
CID 100985413
6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene
CID 102160077
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-amine
CID 139362841
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961

Frequently Asked Questions

What is the IUPAC name of 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione?
The IUPAC name of 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione (CID 132537273) is 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione.
What is the SMILES notation for 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione?
The canonical SMILES for 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione is O=C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)NCCOCCOCCOCCN1.
What is the InChIKey of 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione?
The InChIKey is YYJHLNWWRQKCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7/c35-29-21-40-27-11-9-23-5-1-3-7-25(23)31(27)32-26-8-4-2-6-24(26)10-12-28(32)41-22-30(36)34-14-16-38-18-20-39-19-17-37-15-13-33-29/h1-12H,13-22H2,(H,33,35)(H,34,36).
What are the key properties of 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione?
12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione has a molecular weight of 558.63 g/mol, XLogP of 3.71, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione is sourced from PubChem (CID 132537273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).