methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate

C35H32N2O7 — CID 102152690

IUPACmethyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(Oc2ccc(C[C@H]3c4c(ccc5c4Oc4cc6c(cc4O5)CCN(C)C6=O)CCN3C)cc2)c1
InChIInChI=1S/C35H32N2O7/c1-36-14-12-21-7-11-28-33(44-31-19-25-22(17-30(31)43-28)13-15-37(2)34(25)39)32(21)26(36)16-20-4-8-24(9-5-20)42-29-18-23(35(40)41-3)6-10-27(29)38/h4-11,17-19,26,38H,12-16H2,1-3H3/t26-/m0/s1
InChIKeyHNUYKKAUYFYQLG-SANMLTNESA-N
MW592.65 g/mol
LogP6.27
Rot. Bonds5

About methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate

methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate (PubChem CID 102152690) has the molecular formula C35H32N2O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate
PubChem CID102152690
Molecular FormulaC35H32N2O7
Molecular Weight592.65 g/mol
Exact Mass592.22
IUPAC Namemethyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(Oc2ccc(C[C@H]3c4c(ccc5c4Oc4cc6c(cc4O5)CCN(C)C6=O)CCN3C)cc2)c1
InChIInChI=1S/C35H32N2O7/c1-36-14-12-21-7-11-28-33(44-31-19-25-22(17-30(31)43-28)13-15-37(2)34(25)39)32(21)26(36)16-20-4-8-24(9-5-20)42-29-18-23(35(40)41-3)6-10-27(29)38/h4-11,17-19,26,38H,12-16H2,1-3H3/t26-/m0/s1
InChIKeyHNUYKKAUYFYQLG-SANMLTNESA-N
XLogP6.27
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate (CID 102152690) is methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(Oc2ccc(C[C@H]3c4c(ccc5c4Oc4cc6c(cc4O5)CCN(C)C6=O)CCN3C)cc2)c1.
What is the InChIKey of methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate?
The InChIKey is HNUYKKAUYFYQLG-SANMLTNESA-N. The full InChI is InChI=1S/C35H32N2O7/c1-36-14-12-21-7-11-28-33(44-31-19-25-22(17-30(31)43-28)13-15-37(2)34(25)39)32(21)26(36)16-20-4-8-24(9-5-20)42-29-18-23(35(40)41-3)6-10-27(29)38/h4-11,17-19,26,38H,12-16H2,1-3H3/t26-/m0/s1.
What are the key properties of methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate?
methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate has a molecular weight of 592.65 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(5S)-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-5-yl]methyl]phenoxy]-4-hydroxybenzoate is sourced from PubChem (CID 102152690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).