[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate

C73H61N3O9S2 — CID 71663854

IUPAC[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)/C=C/N1CCC(COC(=O)COc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc(s5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3s6)C=C5)C=C4)cc2)CC1
InChIInChI=1S/C73H61N3O9S2/c1-79-59-31-22-47(20-21-49-43-61(80-2)73(82-4)62(44-49)81-3)42-60(59)85-67(77)38-41-76-39-36-48(37-40-76)45-84-68(78)46-83-54-25-23-53(24-26-54)72-58-30-29-57(75-58)71(52-18-12-7-13-19-52)64-33-32-63(86-64)69(50-14-8-5-9-15-50)55-27-28-56(74-55)70(51-16-10-6-11-17-51)65-34-35-66(72)87-65/h5-35,38,41-44,48H,36-37,39-40,45-46H2,1-4H3/b21-20-,41-38+,69-55-,69-63-,70-56-,70-65-,71-57-,71-64-,72-58-,72-66-
InChIKeyUPWIZHCISBYYMV-YSTXLEOHSA-N
MW1188.44 g/mol
LogP16.75
Rot. Bonds18

About [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate (PubChem CID 71663854) has the molecular formula C73H61N3O9S2 and a molecular weight of 1188.44 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate
PubChem CID71663854
Molecular FormulaC73H61N3O9S2
Molecular Weight1188.44 g/mol
Exact Mass1187.38
IUPAC Name[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)/C=C/N1CCC(COC(=O)COc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc(s5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3s6)C=C5)C=C4)cc2)CC1
InChIInChI=1S/C73H61N3O9S2/c1-79-59-31-22-47(20-21-49-43-61(80-2)73(82-4)62(44-49)81-3)42-60(59)85-67(77)38-41-76-39-36-48(37-40-76)45-84-68(78)46-83-54-25-23-53(24-26-54)72-58-30-29-57(75-58)71(52-18-12-7-13-19-52)64-33-32-63(86-64)69(50-14-8-5-9-15-50)55-27-28-56(74-55)70(51-16-10-6-11-17-51)65-34-35-66(72)87-65/h5-35,38,41-44,48H,36-37,39-40,45-46H2,1-4H3/b21-20-,41-38+,69-55-,69-63-,70-56-,70-65-,71-57-,71-64-,72-58-,72-66-
InChIKeyUPWIZHCISBYYMV-YSTXLEOHSA-N
XLogP16.75
TPSA127.77 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.44
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate?
The IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate (CID 71663854) is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate.
What is the SMILES notation for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate?
The canonical SMILES for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)/C=C/N1CCC(COC(=O)COc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc(s5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3s6)C=C5)C=C4)cc2)CC1.
What is the InChIKey of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate?
The InChIKey is UPWIZHCISBYYMV-YSTXLEOHSA-N. The full InChI is InChI=1S/C73H61N3O9S2/c1-79-59-31-22-47(20-21-49-43-61(80-2)73(82-4)62(44-49)81-3)42-60(59)85-67(77)38-41-76-39-36-48(37-40-76)45-84-68(78)46-83-54-25-23-53(24-26-54)72-58-30-29-57(75-58)71(52-18-12-7-13-19-52)64-33-32-63(86-64)69(50-14-8-5-9-15-50)55-27-28-56(74-55)70(51-16-10-6-11-17-51)65-34-35-66(72)87-65/h5-35,38,41-44,48H,36-37,39-40,45-46H2,1-4H3/b21-20-,41-38+,69-55-,69-63-,70-56-,70-65-,71-57-,71-64-,72-58-,72-66-.
What are the key properties of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate?
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate has a molecular weight of 1188.44 g/mol, XLogP of 16.75, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate is sourced from PubChem (CID 71663854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).