(2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol

C27H34N8O4 — CID 177367425

IUPAC(2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol
SMILESC=C1CN(C)Cc2c(c(OCC)nn2C[C@@H](C)O)/C=C/c2ncc3cnc(cn23)-c2c(COC)nn(C)c2O1
InChIInChI=1S/C27H34N8O4/c1-7-38-26-20-8-9-24-29-11-19-10-28-21(14-34(19)24)25-22(16-37-6)30-33(5)27(25)39-18(3)13-32(4)15-23(20)35(31-26)12-17(2)36/h8-11,14,17,36H,3,7,12-13,15-16H2,1-2,4-6H3/b9-8+/t17-/m1/s1
InChIKeyIJMCZCULFRIRBF-KBOKABMXSA-N
MW534.62 g/mol
LogP2.76
Rot. Bonds6

About (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol

(2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol (PubChem CID 177367425) has the molecular formula C27H34N8O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol
PubChem CID177367425
Molecular FormulaC27H34N8O4
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC Name(2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol
SMILESC=C1CN(C)Cc2c(c(OCC)nn2C[C@@H](C)O)/C=C/c2ncc3cnc(cn23)-c2c(COC)nn(C)c2O1
InChIInChI=1S/C27H34N8O4/c1-7-38-26-20-8-9-24-29-11-19-10-28-21(14-34(19)24)25-22(16-37-6)30-33(5)27(25)39-18(3)13-32(4)15-23(20)35(31-26)12-17(2)36/h8-11,14,17,36H,3,7,12-13,15-16H2,1-2,4-6H3/b9-8+/t17-/m1/s1
InChIKeyIJMCZCULFRIRBF-KBOKABMXSA-N
XLogP2.76
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol (CID 177367425) is (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol is C=C1CN(C)Cc2c(c(OCC)nn2C[C@@H](C)O)/C=C/c2ncc3cnc(cn23)-c2c(COC)nn(C)c2O1.
What is the InChIKey of (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol?
The InChIKey is IJMCZCULFRIRBF-KBOKABMXSA-N. The full InChI is InChI=1S/C27H34N8O4/c1-7-38-26-20-8-9-24-29-11-19-10-28-21(14-34(19)24)25-22(16-37-6)30-33(5)27(25)39-18(3)13-32(4)15-23(20)35(31-26)12-17(2)36/h8-11,14,17,36H,3,7,12-13,15-16H2,1-2,4-6H3/b9-8+/t17-/m1/s1.
What are the key properties of (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol?
(2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol has a molecular weight of 534.62 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(17E)-15-ethoxy-3-(methoxymethyl)-5,10-dimethyl-8-methylidene-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol is sourced from PubChem (CID 177367425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).