(8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene

C29H39N9O — CID 172572848

IUPAC(8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
SMILESCc1nn(C)c2c1-c1cc3c([nH]nc3c(C)n1)/C=C/c1c(nn(CCN3CCCC3)c1C)CN(C)C[C@H](C)O2
InChIInChI=1S/C29H39N9O/c1-18-16-35(5)17-26-22(21(4)38(34-26)14-13-37-11-7-8-12-37)9-10-24-23-15-25(30-20(3)28(23)32-31-24)27-19(2)33-36(6)29(27)39-18/h9-10,15,18H,7-8,11-14,16-17H2,1-6H3,(H,31,32)/b10-9+/t18-/m0/s1
InChIKeyKQHQPWZUXYWHJL-BBVFFXRHSA-N
MW529.69 g/mol
LogP3.96
Rot. Bonds3

About (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene

(8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene (PubChem CID 172572848) has the molecular formula C29H39N9O and a molecular weight of 529.69 g/mol. Its IUPAC name is (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene.

Molecular Properties

Compound Name(8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
PubChem CID172572848
Molecular FormulaC29H39N9O
Molecular Weight529.69 g/mol
Exact Mass529.33
IUPAC Name(8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
SMILESCc1nn(C)c2c1-c1cc3c([nH]nc3c(C)n1)/C=C/c1c(nn(CCN3CCCC3)c1C)CN(C)C[C@H](C)O2
InChIInChI=1S/C29H39N9O/c1-18-16-35(5)17-26-22(21(4)38(34-26)14-13-37-11-7-8-12-37)9-10-24-23-15-25(30-20(3)28(23)32-31-24)27-19(2)33-36(6)29(27)39-18/h9-10,15,18H,7-8,11-14,16-17H2,1-6H3,(H,31,32)/b10-9+/t18-/m0/s1
InChIKeyKQHQPWZUXYWHJL-BBVFFXRHSA-N
XLogP3.96
TPSA92.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene with MolForge

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Related Compounds

(8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 172572915
(17E)-5,8,10,15-tetramethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617864
ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol
CID 172573941
(8S,17E)-5,8,10,15-tetramethyl-14-(2-morpholin-4-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617669
(2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol
CID 172573270
2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-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-15-yl]oxy]acetonitrile
CID 172573686
2-[(8S,17E)-5,8,15,23-tetramethyl-3-[2-[(9R,17E)-3,5,9,15,23-pentamethyl-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(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethyl]-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(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol
CID 172573112
2-[[(17E)-10-(2,2-difluoroethyl)-13-(1-hydroxypropan-2-yl)-3,5,8,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-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-15-yl]oxy]acetonitrile
CID 172573882
2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-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-15-yl]oxy]acetonitrile
CID 172573207
CID 172573197
CID 172573197
2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-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-15-yl]oxy]acetonitrile
CID 172572720
2-[(17E)-15-ethoxy-5,8,10,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-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 172573467

Frequently Asked Questions

What is the IUPAC name of (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
The IUPAC name of (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene (CID 172572848) is (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene.
What is the SMILES notation for (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
The canonical SMILES for (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene is Cc1nn(C)c2c1-c1cc3c([nH]nc3c(C)n1)/C=C/c1c(nn(CCN3CCCC3)c1C)CN(C)C[C@H](C)O2.
What is the InChIKey of (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
The InChIKey is KQHQPWZUXYWHJL-BBVFFXRHSA-N. The full InChI is InChI=1S/C29H39N9O/c1-18-16-35(5)17-26-22(21(4)38(34-26)14-13-37-11-7-8-12-37)9-10-24-23-15-25(30-20(3)28(23)32-31-24)27-19(2)33-36(6)29(27)39-18/h9-10,15,18H,7-8,11-14,16-17H2,1-6H3,(H,31,32)/b10-9+/t18-/m0/s1.
What are the key properties of (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
(8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene has a molecular weight of 529.69 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene is sourced from PubChem (CID 172572848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).