(2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol

C26H34N8O2 — CID 172573424

IUPAC(2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol
SMILESCCc1nn([C@@H](C)CO)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C26H34N8O2/c1-7-20-18-8-9-21-19-10-22(27-11-23(19)29-28-21)25-17(4)30-33(6)26(25)36-16(3)12-32(5)13-24(18)34(31-20)15(2)14-35/h8-11,15-16,35H,7,12-14H2,1-6H3,(H,28,29)/b9-8+/t15-,16-/m0/s1
InChIKeyBWUHFVFXNBSGBB-FHQWLQQXSA-N
MW490.61 g/mol
LogP3.36
Rot. Bonds3

About (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol

(2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol (PubChem CID 172573424) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol
PubChem CID172573424
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name(2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol
SMILESCCc1nn([C@@H](C)CO)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C26H34N8O2/c1-7-20-18-8-9-21-19-10-22(27-11-23(19)29-28-21)25-17(4)30-33(6)26(25)36-16(3)12-32(5)13-24(18)34(31-20)15(2)14-35/h8-11,15-16,35H,7,12-14H2,1-6H3,(H,28,29)/b9-8+/t15-,16-/m0/s1
InChIKeyBWUHFVFXNBSGBB-FHQWLQQXSA-N
XLogP3.36
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol with MolForge

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Related Compounds

(2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine
CID 172573733
(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-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),14,17,19,22,25-nonaene
CID 172573593
2-[(8S,17E)-3,5,8,15-tetramethyl-10-propan-2-yl-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),14,17,19,22,25-nonaen-13-yl]ethanol
CID 172573709
2-[(17E)-15-ethoxy-3,5,10-trimethyl-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol
CID 172573486
2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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),14,17,19,22,25-nonaen-13-yl]ethanol
CID 172572799
2-[(8S,17E)-10-ethyl-3,5,8,15-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),14,17,19,22,25-nonaen-13-yl]ethanol
CID 172573563
2-[(8R,17E)-15-ethoxy-10-ethyl-3,5,8-trimethyl-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),14,17,19,22,25-nonaen-13-yl]ethanol
CID 172573004
2-[(17E)-10-cyclopropyl-15-ethoxy-3,5,8-trimethyl-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),14,17,19,22,25-nonaen-13-yl]ethanol
CID 172572956
(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
2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile
CID 172572872
2-[(17E)-15-ethoxy-23-fluoro-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol
CID 177061645
2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-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),14,17,19,22,25-nonaen-13-yl]ethanol
CID 172573736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol (CID 172573424) is (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol is CCc1nn([C@@H](C)CO)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C)C2.
What is the InChIKey of (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol?
The InChIKey is BWUHFVFXNBSGBB-FHQWLQQXSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-7-20-18-8-9-21-19-10-22(27-11-23(19)29-28-21)25-17(4)30-33(6)26(25)36-16(3)12-32(5)13-24(18)34(31-20)15(2)14-35/h8-11,15-16,35H,7,12-14H2,1-6H3,(H,28,29)/b9-8+/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol?
(2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol has a molecular weight of 490.61 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-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),14,17,19,22,25-nonaen-13-yl]propan-1-ol is sourced from PubChem (CID 172573424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).