(2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol

C28H38N8O3 — CID 177367211

IUPAC(2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol
SMILESCCOc1nn([C@@H](C)CO)c2c1/C=C/c1ncc3cnc(cn13)-c1c(CC)nn(C)c1O[C@@H](C)CN(CC)C2
InChIInChI=1S/C28H38N8O3/c1-7-22-26-23-15-35-20(12-29-23)13-30-25(35)11-10-21-24(36(18(4)17-37)32-27(21)38-9-3)16-34(8-2)14-19(5)39-28(26)33(6)31-22/h10-13,15,18-19,37H,7-9,14,16-17H2,1-6H3/b11-10+/t18-,19-/m0/s1
InChIKeyXVZCCBSCPZCQBU-MIMFYIINSA-N
MW534.67 g/mol
LogP3.61
Rot. Bonds6

About (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol

(2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol (PubChem CID 177367211) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol.

Molecular Properties

Compound Name(2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol
PubChem CID177367211
Molecular FormulaC28H38N8O3
Molecular Weight534.67 g/mol
Exact Mass534.31
IUPAC Name(2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol
SMILESCCOc1nn([C@@H](C)CO)c2c1/C=C/c1ncc3cnc(cn13)-c1c(CC)nn(C)c1O[C@@H](C)CN(CC)C2
InChIInChI=1S/C28H38N8O3/c1-7-22-26-23-15-35-20(12-29-23)13-30-25(35)11-10-21-24(36(18(4)17-37)32-27(21)38-9-3)16-34(8-2)14-19(5)39-28(26)33(6)31-22/h10-13,15,18-19,37H,7-9,14,16-17H2,1-6H3/b11-10+/t18-,19-/m0/s1
InChIKeyXVZCCBSCPZCQBU-MIMFYIINSA-N
XLogP3.61
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol?
The IUPAC name of (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol (CID 177367211) is (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol.
What is the SMILES notation for (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol?
The canonical SMILES for (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol is CCOc1nn([C@@H](C)CO)c2c1/C=C/c1ncc3cnc(cn13)-c1c(CC)nn(C)c1O[C@@H](C)CN(CC)C2.
What is the InChIKey of (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol?
The InChIKey is XVZCCBSCPZCQBU-MIMFYIINSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-7-22-26-23-15-35-20(12-29-23)13-30-25(35)11-10-21-24(36(18(4)17-37)32-27(21)38-9-3)16-34(8-2)14-19(5)39-28(26)33(6)31-22/h10-13,15,18-19,37H,7-9,14,16-17H2,1-6H3/b11-10+/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol?
(2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol has a molecular weight of 534.67 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8S,17E)-15-ethoxy-3,10-diethyl-5,8-dimethyl-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-1-ol is sourced from PubChem (CID 177367211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).