(2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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

C27H36N8O4 — CID 177367373

IUPAC(2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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
SMILESCCOc1nn(C[C@H](C)O)c2c1/C=C/c1ncc3cnc(cn13)-c1c(COC)nn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C27H36N8O4/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/h8-11,14,17-18,36H,7,12-13,15-16H2,1-6H3/b9-8+/t17-,18-/m0/s1
InChIKeyWNAOJJVGWGTHMS-XDIYQJDNSA-N
MW536.64 g/mol
LogP2.64
Rot. Bonds6

About (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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

(2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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 177367373) has the molecular formula C27H36N8O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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(2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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 CID177367373
Molecular FormulaC27H36N8O4
Molecular Weight536.64 g/mol
Exact Mass536.29
IUPAC Name(2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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
SMILESCCOc1nn(C[C@H](C)O)c2c1/C=C/c1ncc3cnc(cn13)-c1c(COC)nn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C27H36N8O4/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/h8-11,14,17-18,36H,7,12-13,15-16H2,1-6H3/b9-8+/t17-,18-/m0/s1
InChIKeyWNAOJJVGWGTHMS-XDIYQJDNSA-N
XLogP2.64
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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 (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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 177367373) is (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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 (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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 (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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 CCOc1nn(C[C@H](C)O)c2c1/C=C/c1ncc3cnc(cn13)-c1c(COC)nn(C)c1O[C@@H](C)CN(C)C2.
What is the InChIKey of (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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 WNAOJJVGWGTHMS-XDIYQJDNSA-N. The full InChI is InChI=1S/C27H36N8O4/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/h8-11,14,17-18,36H,7,12-13,15-16H2,1-6H3/b9-8+/t17-,18-/m0/s1.
What are the key properties of (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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?
(2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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 536.64 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-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 177367373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).