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

C25H32N8O2 — CID 172573563

IUPAC2-[(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
SMILESCCN1Cc2c(c(C)nn2CCO)/C=C/c2n[nH]c3cnc(cc23)-c2c(C)nn(C)c2O[C@@H](C)C1
InChIInChI=1S/C25H32N8O2/c1-6-32-13-15(2)35-25-24(17(4)29-31(25)5)21-11-19-20(27-28-22(19)12-26-21)8-7-18-16(3)30-33(9-10-34)23(18)14-32/h7-8,11-12,15,34H,6,9-10,13-14H2,1-5H3,(H,27,28)/b8-7+/t15-/m0/s1
InChIKeyAZWZEOPPSGNZCY-KIUWMYQTSA-N
MW476.59 g/mol
LogP2.94
Rot. Bonds3

About 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

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 (PubChem CID 172573563) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID172573563
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name2-[(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
SMILESCCN1Cc2c(c(C)nn2CCO)/C=C/c2n[nH]c3cnc(cc23)-c2c(C)nn(C)c2O[C@@H](C)C1
InChIInChI=1S/C25H32N8O2/c1-6-32-13-15(2)35-25-24(17(4)29-31(25)5)21-11-19-20(27-28-22(19)12-26-21)8-7-18-16(3)30-33(9-10-34)23(18)14-32/h7-8,11-12,15,34H,6,9-10,13-14H2,1-5H3,(H,27,28)/b8-7+/t15-/m0/s1
InChIKeyAZWZEOPPSGNZCY-KIUWMYQTSA-N
XLogP2.94
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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
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
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-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-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-15-yl]oxy]acetonitrile
CID 172573431
(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
CID 172573197
CID 172573197
(2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[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-2-ol
CID 177342036
(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
(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
2-[(8S,17E)-3,5,8,15-tetramethyl-10-propan-2-yl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[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]ethanol
CID 177342137

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1Cc2c(c(C)nn2CCO)/C=C/c2n[nH]c3cnc(cc23)-c2c(C)nn(C)c2O[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is AZWZEOPPSGNZCY-KIUWMYQTSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-6-32-13-15(2)35-25-24(17(4)29-31(25)5)21-11-19-20(27-28-22(19)12-26-21)8-7-18-16(3)30-33(9-10-34)23(18)14-32/h7-8,11-12,15,34H,6,9-10,13-14H2,1-5H3,(H,27,28)/b8-7+/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.59 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172573563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).