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

C40H52N4O6 — CID 118334549

IUPACethyl (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
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCC[C@H](C)Oc1ccc(OC)cc1-c1cccc-3c1
InChIInChI=1S/C40H52N4O6/c1-9-47-38(45)36(50-39(4,5)6)35-27(3)41-34-25-32-29-15-12-14-28(23-29)31-24-30(46-8)16-17-33(31)49-26(2)13-10-11-22-48-40(7)18-20-43(21-19-40)37(35)44(34)42-32/h12,14-17,23-26,36H,9-11,13,18-22H2,1-8H3/t26-,36-/m0/s1
InChIKeyUIOZBTHWTXKEQN-HOYUZMNJSA-N
MW684.88 g/mol
LogP8.13
Rot. Bonds5

About 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

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 (PubChem CID 118334549) has the molecular formula C40H52N4O6 and a molecular weight of 684.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID118334549
Molecular FormulaC40H52N4O6
Molecular Weight684.88 g/mol
Exact Mass684.39
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCC[C@H](C)Oc1ccc(OC)cc1-c1cccc-3c1
InChIInChI=1S/C40H52N4O6/c1-9-47-38(45)36(50-39(4,5)6)35-27(3)41-34-25-32-29-15-12-14-28(23-29)31-24-30(46-8)16-17-33(31)49-26(2)13-10-11-22-48-40(7)18-20-43(21-19-40)37(35)44(34)42-32/h12,14-17,23-26,36H,9-11,13,18-22H2,1-8H3/t26-,36-/m0/s1
InChIKeyUIOZBTHWTXKEQN-HOYUZMNJSA-N
XLogP8.13
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCC[C@H](C)Oc1ccc(OC)cc1-c1cccc-3c1.
What is the InChIKey of 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?
The InChIKey is UIOZBTHWTXKEQN-HOYUZMNJSA-N. The full InChI is InChI=1S/C40H52N4O6/c1-9-47-38(45)36(50-39(4,5)6)35-27(3)41-34-25-32-29-15-12-14-28(23-29)31-24-30(46-8)16-17-33(31)49-26(2)13-10-11-22-48-40(7)18-20-43(21-19-40)37(35)44(34)42-32/h12,14-17,23-26,36H,9-11,13,18-22H2,1-8H3/t26-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 684.88 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118334549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).