37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione

C42H48N2O6 — CID 177463511

IUPAC37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione
SMILESCCCCOc1c2cccc1Cc1cccc3c1OCC(=O)NCCNC(=O)COc1c(cccc1Cc1cccc(c1OCCCC)C3)C2
InChIInChI=1S/C42H48N2O6/c1-3-5-21-47-39-29-11-7-12-30(39)24-34-16-10-18-36-26-32-14-8-13-31(40(32)48-22-6-4-2)25-35-17-9-15-33(23-29)41(35)49-27-37(45)43-19-20-44-38(46)28-50-42(34)36/h7-18H,3-6,19-28H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyJKTNNKRYBUPPGU-UHFFFAOYSA-N
MW676.85 g/mol
LogP6.72
Rot. Bonds8

About 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione

37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione (PubChem CID 177463511) has the molecular formula C42H48N2O6 and a molecular weight of 676.85 g/mol. Its IUPAC name is 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione.

Molecular Properties

Compound Name37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione
PubChem CID177463511
Molecular FormulaC42H48N2O6
Molecular Weight676.85 g/mol
Exact Mass676.35
IUPAC Name37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione
SMILESCCCCOc1c2cccc1Cc1cccc3c1OCC(=O)NCCNC(=O)COc1c(cccc1Cc1cccc(c1OCCCC)C3)C2
InChIInChI=1S/C42H48N2O6/c1-3-5-21-47-39-29-11-7-12-30(39)24-34-16-10-18-36-26-32-14-8-13-31(40(32)48-22-6-4-2)25-35-17-9-15-33(23-29)41(35)49-27-37(45)43-19-20-44-38(46)28-50-42(34)36/h7-18H,3-6,19-28H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyJKTNNKRYBUPPGU-UHFFFAOYSA-N
XLogP6.72
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione
CID 10770659
3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone
CID 11803408
bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane
CID 139089839
13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone
CID 100982458
[25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol
CID 101214046
40,41-diethoxy-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
CID 10579962
25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde
CID 10396043
25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 10484972
tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate
CID 10818855
3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine
CID 11158060
20a,21a,22a,24a,25a,26a,28a,29a,30a,32a,33a,34a-dodecapropoxy-30,33,36,89,92,95-hexaoxahenicosacyclo[95.21.1.16,28.110,14.116,20.122,26.138,60.140,44.146,50.152,56.165,87.169,73.175,79.181,85.199,103.1105,109.1111,115.08,29.037,58.067,88.096,117]tetratriacontahecta-a(99),1(18a),1a(2a),3,3a(22a),5a(6a),6(31a),7,7a(8a),9a(21a),10,11a(20a),12,12a(13a),14(34a),14a(15a),16,17a(96),18,19a(97),20(33a),22(32a),23,23a(87),24a(81),25,25a(75),26a(73),27a(60),28,28a(52),29a(46),30a(44),37,40,42,47,49,53,55,58,62,65,67(88),69,71,76,78,82,84-pentacontaene
CID 146034820
3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione
CID 101031082

Frequently Asked Questions

What is the IUPAC name of 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione?
The IUPAC name of 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione (CID 177463511) is 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione.
What is the SMILES notation for 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione?
The canonical SMILES for 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione is CCCCOc1c2cccc1Cc1cccc3c1OCC(=O)NCCNC(=O)COc1c(cccc1Cc1cccc(c1OCCCC)C3)C2.
What is the InChIKey of 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione?
The InChIKey is JKTNNKRYBUPPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O6/c1-3-5-21-47-39-29-11-7-12-30(39)24-34-16-10-18-36-26-32-14-8-13-31(40(32)48-22-6-4-2)25-35-17-9-15-33(23-29)41(35)49-27-37(45)43-19-20-44-38(46)28-50-42(34)36/h7-18H,3-6,19-28H2,1-2H3,(H,43,45)(H,44,46).
What are the key properties of 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione?
37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione has a molecular weight of 676.85 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione is sourced from PubChem (CID 177463511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).