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

C40H46O7 — CID 10579962

IUPAC40,41-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
SMILESCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOCCOc1c(cccc1Cc1cccc(c1OCC)C3)C2
InChIInChI=1S/C40H46O7/c1-3-44-37-29-9-5-10-30(37)26-34-14-8-16-36-28-32-12-6-11-31(38(32)45-4-2)27-35-15-7-13-33(25-29)39(35)46-23-21-42-19-17-41-18-20-43-22-24-47-40(34)36/h5-16H,3-4,17-28H2,1-2H3
InChIKeyDXXVVZUQRQSHSV-UHFFFAOYSA-N
MW638.80 g/mol
LogP6.98
Rot. Bonds4

About 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

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 (PubChem CID 10579962) has the molecular formula C40H46O7 and a molecular weight of 638.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name40,41-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
PubChem CID10579962
Molecular FormulaC40H46O7
Molecular Weight638.80 g/mol
Exact Mass638.32
IUPAC Name40,41-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
SMILESCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOCCOc1c(cccc1Cc1cccc(c1OCC)C3)C2
InChIInChI=1S/C40H46O7/c1-3-44-37-29-9-5-10-30(37)26-34-14-8-16-36-28-32-12-6-11-31(38(32)45-4-2)27-35-15-7-13-33(25-29)39(35)46-23-21-42-19-17-41-18-20-43-22-24-47-40(34)36/h5-16H,3-4,17-28H2,1-2H3
InChIKeyDXXVVZUQRQSHSV-UHFFFAOYSA-N
XLogP6.98
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
CID 2725030
2a,5a,8a,13,16,19,22a,25a,28a,31a,33,34a,36,37a,39,53,56,59,62,65,68,82,85,88-tetracosaoxanonadecacyclo[108.28.1.111,120.121,90.131,100.141,70.151,80.05,138.07,12.020,25.027,32.040,45.047,52.069,74.076,81.089,94.096,101.0109,114.0116,121]tetratetracontahecta-a(1a),1(38a),2,4,7(12),8,9a(10a),10,11a(12a),13a(14a),16a(21a),17a(18a),19a(20a),20(25),21,23,27,29,31,40(45),41,43,47(52),48,50,69,71,73,76,78,80,89(94),90,92,96,98-hexatriacontaene
CID 101223802
43,44-bis(phenylmethoxy)-3,6,9,12,15,18-hexaoxahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1(35),2(32),19(24),20,22,26,28,30(44),33,37(43),38,40-dodecaene
CID 102167065
49,50,51-tris(phenylmethoxy)-25,28,31,34,37,40-hexaoxaheptacyclo[21.18.7.17,11.113,17.143,47.05,41.019,24]henpentaconta-1(41),2,4,7(51),8,10,13,15,17(50),19,21,23,43(49),44,46-pentadecaene
CID 10898374
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
3,6,9,20,23,26,40,43,46,49,52-undecaoxanonacyclo[36.25.1.128,54.02,60.010,15.014,19.027,32.034,39.053,58]pentahexaconta-1(63),2(60),10,12,14,16,18,27,29,31,34,36,38,53(58),54,56,61-heptadecaene
CID 101388994
3,6,9,16,19,22,36,39,42,45,48-undecaoxaoctacyclo[32.25.1.124,50.02,56.010,15.023,28.030,35.049,54]henhexaconta-1(59),2(56),10,12,14,23,25,27,30,32,34,49(54),50,52,57-pentadecaene
CID 132552412
3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene
CID 132552414
9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[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 10153763
3,6,9,12,15,29,41-heptaoxa-32,35,38-trithiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
CID 102421971
3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene
CID 10794741

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOCCOc1c(cccc1Cc1cccc(c1OCC)C3)C2.
What is the InChIKey of 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?
The InChIKey is DXXVVZUQRQSHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O7/c1-3-44-37-29-9-5-10-30(37)26-34-14-8-16-36-28-32-12-6-11-31(38(32)45-4-2)27-35-15-7-13-33(25-29)39(35)46-23-21-42-19-17-41-18-20-43-22-24-47-40(34)36/h5-16H,3-4,17-28H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 638.80 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10579962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).