(2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol

C28H40N8O4 — CID 172573625

IUPAC(2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol
SMILESCCOC1(C)NN([C@@H](C)CO)C2=C1/C=C\c1n[nH]c3cnc(cc13)-c1c(COC)nn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C28H40N8O4/c1-8-39-28(4)20-9-10-21-19-11-22(29-12-23(19)31-30-21)26-24(16-38-7)32-35(6)27(26)40-18(3)13-34(5)14-25(20)36(33-28)17(2)15-37/h9-12,17-18,33,37H,8,13-16H2,1-7H3,(H,30,31)/b10-9-/t17-,18-,28?/m0/s1
InChIKeyLQBVMNAUJFMJGP-WEDKASSJSA-N
MW552.68 g/mol
LogP2.44
Rot. Bonds6

About (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol

(2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol (PubChem CID 172573625) has the molecular formula C28H40N8O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol
PubChem CID172573625
Molecular FormulaC28H40N8O4
Molecular Weight552.68 g/mol
Exact Mass552.32
IUPAC Name(2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol
SMILESCCOC1(C)NN([C@@H](C)CO)C2=C1/C=C\c1n[nH]c3cnc(cc13)-c1c(COC)nn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C28H40N8O4/c1-8-39-28(4)20-9-10-21-19-11-22(29-12-23(19)31-30-21)26-24(16-38-7)32-35(6)27(26)40-18(3)13-34(5)14-25(20)36(33-28)17(2)15-37/h9-12,17-18,33,37H,8,13-16H2,1-7H3,(H,30,31)/b10-9-/t17-,18-,28?/m0/s1
InChIKeyLQBVMNAUJFMJGP-WEDKASSJSA-N
XLogP2.44
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol (CID 172573625) is (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol is CCOC1(C)NN([C@@H](C)CO)C2=C1/C=C\c1n[nH]c3cnc(cc13)-c1c(COC)nn(C)c1O[C@@H](C)CN(C)C2.
What is the InChIKey of (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol?
The InChIKey is LQBVMNAUJFMJGP-WEDKASSJSA-N. The full InChI is InChI=1S/C28H40N8O4/c1-8-39-28(4)20-9-10-21-19-11-22(29-12-23(19)31-30-21)26-24(16-38-7)32-35(6)27(26)40-18(3)13-34(5)14-25(20)36(33-28)17(2)15-37/h9-12,17-18,33,37H,8,13-16H2,1-7H3,(H,30,31)/b10-9-/t17-,18-,28?/m0/s1.
What are the key properties of (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol?
(2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol has a molecular weight of 552.68 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol is sourced from PubChem (CID 172573625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).