ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate

C37H54N4O6 — CID 123584529

IUPACethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCCC(C)Oc1cc(C)ccc1C(C)OC3
InChIInChI=1S/C37H54N4O6/c1-10-43-35(42)33(47-36(6,7)8)32-26(4)38-31-22-28-23-44-27(5)29-15-14-24(2)21-30(29)46-25(3)13-11-12-20-45-37(9)16-18-40(19-17-37)34(32)41(31)39-28/h14-15,21-22,25,27,33H,10-13,16-20,23H2,1-9H3
InChIKeyADCVNJTXFLVYBQ-UHFFFAOYSA-N
MW650.86 g/mol
LogP7.37
Rot. Bonds4

About ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate

ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate (PubChem CID 123584529) has the molecular formula C37H54N4O6 and a molecular weight of 650.86 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate
PubChem CID123584529
Molecular FormulaC37H54N4O6
Molecular Weight650.86 g/mol
Exact Mass650.40
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCCC(C)Oc1cc(C)ccc1C(C)OC3
InChIInChI=1S/C37H54N4O6/c1-10-43-35(42)33(47-36(6,7)8)32-26(4)38-31-22-28-23-44-27(5)29-15-14-24(2)21-30(29)46-25(3)13-11-12-20-45-37(9)16-18-40(19-17-37)34(32)41(31)39-28/h14-15,21-22,25,27,33H,10-13,16-20,23H2,1-9H3
InChIKeyADCVNJTXFLVYBQ-UHFFFAOYSA-N
XLogP7.37
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid
CID 118318853
ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123588671
ethyl (2S)-2-[(22S)-17-methoxy-4,22,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118334549
ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123926205
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid
CID 86578096
2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123548082
2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid
CID 123222238
2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15,17,19-decaen-3-yl)acetic acid
CID 123649634
2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid
CID 123671978
(2S)-2-[(22R)-16-chloro-4,22,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 73386738
(2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 73388313
2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123534576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate (CID 123584529) is ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCCC(C)Oc1cc(C)ccc1C(C)OC3.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate?
The InChIKey is ADCVNJTXFLVYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O6/c1-10-43-35(42)33(47-36(6,7)8)32-26(4)38-31-22-28-23-44-27(5)29-15-14-24(2)21-30(29)46-25(3)13-11-12-20-45-37(9)16-18-40(19-17-37)34(32)41(31)39-28/h14-15,21-22,25,27,33H,10-13,16-20,23H2,1-9H3.
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate?
ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate has a molecular weight of 650.86 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate is sourced from PubChem (CID 123584529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).