ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate

C37H38F2N6O3S — CID 171077598

IUPACethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(C2(C)CCSC/C(N)=C(\C)NCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1
InChIInChI=1S/C37H38F2N6O3S/c1-5-47-33(46)12-9-23-7-6-8-24(17-23)37(3)14-16-49-21-31(40)22(2)42-20-28-26-13-15-41-32(26)19-30(39)34(28)48-25-10-11-29(38)27(18-25)35-43-36(37)44-45(35)4/h6-13,15,17-19,41-42H,5,14,16,20-21,40H2,1-4H3/b12-9+,31-22-
InChIKeyJMKNQRZYOVKWON-WWXXHFJWSA-N
MW684.81 g/mol
LogP7.33
Rot. Bonds4

About ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate (PubChem CID 171077598) has the molecular formula C37H38F2N6O3S and a molecular weight of 684.81 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate
PubChem CID171077598
Molecular FormulaC37H38F2N6O3S
Molecular Weight684.81 g/mol
Exact Mass684.27
IUPAC Nameethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(C2(C)CCSC/C(N)=C(\C)NCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1
InChIInChI=1S/C37H38F2N6O3S/c1-5-47-33(46)12-9-23-7-6-8-24(17-23)37(3)14-16-49-21-31(40)22(2)42-20-28-26-13-15-41-32(26)19-30(39)34(28)48-25-10-11-29(38)27(18-25)35-43-36(37)44-45(35)4/h6-13,15,17-19,41-42H,5,14,16,20-21,40H2,1-4H3/b12-9+,31-22-
InChIKeyJMKNQRZYOVKWON-WWXXHFJWSA-N
XLogP7.33
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate (CID 171077598) is ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(C2(C)CCSC/C(N)=C(\C)NCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1.
What is the InChIKey of ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate?
The InChIKey is JMKNQRZYOVKWON-WWXXHFJWSA-N. The full InChI is InChI=1S/C37H38F2N6O3S/c1-5-47-33(46)12-9-23-7-6-8-24(17-23)37(3)14-16-49-21-31(40)22(2)42-20-28-26-13-15-41-32(26)19-30(39)34(28)48-25-10-11-29(38)27(18-25)35-43-36(37)44-45(35)4/h6-13,15,17-19,41-42H,5,14,16,20-21,40H2,1-4H3/b12-9+,31-22-.
What are the key properties of ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate has a molecular weight of 684.81 g/mol, XLogP of 7.33, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(11Z)-11-amino-22,28-difluoro-3,6,12-trimethyl-24-oxa-9-thia-3,4,13,19,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,11,15,17,20,22,25(29),26-decaen-6-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 171077598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).